<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:st1="urn:schemas-microsoft-com:office:smarttags" xmlns="http://www.w3.org/TR/REC-html40">

<head>
<META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=us-ascii">
<meta name=Generator content="Microsoft Word 11 (filtered medium)">
<!--[if !mso]>
<style>
v\:* {behavior:url(#default#VML);}
o\:* {behavior:url(#default#VML);}
w\:* {behavior:url(#default#VML);}
.shape {behavior:url(#default#VML);}
</style>
<![endif]--><o:SmartTagType
 namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="PersonName"/>
<!--[if !mso]>
<style>
st1\:*{behavior:url(#default#ieooui) }
</style>
<![endif]-->
<style>
<!--
 /* Font Definitions */
 @font-face
        {font-family:SimSun;
        panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
        {font-family:Tahoma;
        panose-1:2 11 6 4 3 5 4 4 2 4;}
@font-face
        {font-family:"\@SimSun";
        panose-1:0 0 0 0 0 0 0 0 0 0;}
 /* Style Definitions */
 p.MsoNormal, li.MsoNormal, div.MsoNormal
        {margin:0in;
        margin-bottom:.0001pt;
        font-size:12.0pt;
        font-family:SimSun;}
a:link, span.MsoHyperlink
        {color:blue;
        text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
        {color:purple;
        text-decoration:underline;}
span.EmailStyle17
        {mso-style-type:personal-reply;
        font-family:Arial;
        color:navy;}
@page Section1
        {size:595.3pt 841.9pt;
        margin:1.0in 1.25in 1.0in 1.25in;}
div.Section1
        {page:Section1;}
-->
</style>
<!--[if gte mso 9]><xml>
 <o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
 <o:shapelayout v:ext="edit">
  <o:idmap v:ext="edit" data="1" />
 </o:shapelayout></xml><![endif]-->
</head>

<body bgcolor=white lang=EN-US link=blue vlink=purple>

<div class=Section1 dir=RTL>

<p class=MsoNormal dir=LTR><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy'>I had exactly this
problem. The reason was I've edited mdp file at Windows. Sounds silly, I know,
but just do your editing for mdp at Linux, it solved the problem for me.<o:p></o:p></span></font></p>

<p class=MsoNormal dir=LTR><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy'><o:p>&nbsp;</o:p></span></font></p>

<div>

<div>

<div>

<p class=MsoNormal dir=LTR><st1:PersonName w:st="on"><font size=3 color=navy
 face=SimSun><span style='font-size:12.0pt;color:navy'>Yulia Einav</span></font></st1:PersonName><font
color=navy><span style='color:navy'> Ph.D. <o:p></o:p></span></font></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 color=navy face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman";color:navy'>&nbsp;</span></font><font
color=navy><span style='color:navy'><o:p></o:p></span></font></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face=SimSun><span style='font-size:
12.0pt'><o:p>&nbsp;</o:p></span></font></p>

</div>

</div>

</div>

<div>

<div class=MsoNormal align=center dir=LTR style='text-align:center'><font
size=3 face=SimSun><span style='font-size:12.0pt'>

<hr size=2 width="100%" align=center tabindex=-1>

</span></font></div>

<p class=MsoNormal dir=LTR><b><font size=2 face=Tahoma><span style='font-size:
10.0pt;font-family:Tahoma;font-weight:bold'>From:</span></font></b><font
size=2 face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>
gmx-users-bounces@gromacs.org [mailto:gmx-users-bounces@gromacs.org] <b><span
style='font-weight:bold'>On Behalf Of </span></b>Q733<br>
<b><span style='font-weight:bold'>Sent:</span></b> Saturday, August 11, 2007
5:36 AM<br>
<b><span style='font-weight:bold'>To:</span></b> gmx-users@gromacs.org<br>
<b><span style='font-weight:bold'>Subject:</span></b> [gmx-users] a basic
question</span></font><o:p></o:p></p>

</div>

<p class=MsoNormal dir=LTR><font size=3 face=SimSun><span style='font-size:
12.0pt'><o:p>&nbsp;</o:p></span></font></p>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>Hello everyone, I met with a problem today. I tried to simulate dppc
lipid in water.However, when I want to minimize energy ,the grompp showed the
error message like this: &quot;number of coordinates in coordinate file
(box.gro 8253 )</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>doesn't match</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> topology ( topol.top , 0 ).</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>I have used gromacs for sometime and checked the topology and itp file
carefully , but can't find out the problem.can anyone help me ?</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>here is the mdp file</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>title</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> = <br>
cpp</span></font><font size=2 face="Times New Roman"><span style='font-size:
10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> = /lib/cpp -traditional-cpp<br>
include</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> = none<br>
define</span></font><font size=2 face="Times New Roman"><span style='font-size:
10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> =<br>
constraints </span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> = none ;h-bonds<br>
lincs_iter</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> = 4</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>; RUN CONTROL PARAMETERS = <br>
integrator</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> = steep</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>tinit</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> = 0<br>
dt</span></font><font size=2 face="Times New Roman"><span style='font-size:
10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> = 0.001</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>; ps<br>
nsteps</span></font><font size=2 face="Times New Roman"><span style='font-size:
10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> = 6000</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>nstxtcout</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 100</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> ; pos to xtc file</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>nstlist</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 5<br>
ns_type</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= grid<br>
rlist</span></font><font size=2 face="Times New Roman"><span style='font-size:
10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 1.0<br>
coulombtype</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= PME<br>
rcoulomb</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 1.0<br>
vdw-type</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= Cut-off<br>
rvdw</span></font><font size=2 face="Times New Roman"><span style='font-size:
10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 1.0<br>
fourierspacing</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 0.095</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>; default to 0.12<br>
fourier_nx</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 0<br>
fourier_ny</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 0<br>
fourier_nz</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 0<br>
pme_order</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 4<br>
ewald_rtol</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 1e-5<br>
optimize_fft</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= yes</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>; ENERGY MINIMIZATION OPTIONS = <br>
emtol</span></font><font size=2 face="Times New Roman"><span style='font-size:
10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 100.0</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>; default to 100<br>
emstep</span></font><font size=2 face="Times New Roman"><span style='font-size:
10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>= 0.02</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>; default to 0.01</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>here is the topology file,and I have added the ffgmx forcefield into
&quot;lipid1.itp&quot;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>#include &quot;lipid1.itp&quot;<br>
#include &quot;dppc.itp&quot;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>[ moleculetype ]<br>
; molname</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>nrexcl<br>
SOL</span></font><font size=2 face="Times New Roman"><span style='font-size:
10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;</span></font><font size=2><span
style='font-size:10.0pt'>2</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>[ atoms ]<br>
;</span></font><font size=2 face="Times New Roman"><span style='font-size:10.0pt;
font-family:"Times New Roman"'>&nbsp;&nbsp;</span></font><font size=2><span
style='font-size:10.0pt'> nr</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> type</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> resnr residue</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> atom</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> cgnr</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> charge</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> mass <br>
</span></font><font size=2 face="Times New Roman"><span style='font-size:10.0pt;
font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 1</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> OW</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 1</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>SOL</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> OW</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 1</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> -0.82</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 15.99940<br>
</span></font><font size=2 face="Times New Roman"><span style='font-size:10.0pt;
font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 2</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> HW </span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 1</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>SOL</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> HW1</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 1</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 0.41</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 1.00800<br>
</span></font><font size=2 face="Times New Roman"><span style='font-size:10.0pt;
font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 3</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> HW </span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 1</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>SOL</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> HW2</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>1</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 0.41</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 1.00800</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'><br>
[ settles ]<br>
; OW</span></font><font size=2 face="Times New Roman"><span style='font-size:
10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font size=2><span
style='font-size:10.0pt'>funct</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>doh</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>dhh<br>
</span></font><font size=2 face="Times New Roman"><span style='font-size:10.0pt;
font-family:"Times New Roman"'>&nbsp;</span></font><font size=2><span
style='font-size:10.0pt'> 1</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 1</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 0.1</span></font><font size=2
face="Times New Roman"><span style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 0.16330</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>[ exclusions ]<br>
1</span></font><font size=2 face="Times New Roman"><span style='font-size:10.0pt;
font-family:"Times New Roman"'>&nbsp;</span></font><font size=2><span
style='font-size:10.0pt'>2</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>3<br>
2</span></font><font size=2 face="Times New Roman"><span style='font-size:10.0pt;
font-family:"Times New Roman"'>&nbsp;</span></font><font size=2><span
style='font-size:10.0pt'>1</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>3<br>
3</span></font><font size=2 face="Times New Roman"><span style='font-size:10.0pt;
font-family:"Times New Roman"'>&nbsp;</span></font><font size=2><span
style='font-size:10.0pt'>1</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'>2</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>[ system ]<br>
; name<br>
DSPC in water</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><o:p></o:p></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'>[ molecules ]<br>
; name</span></font><font size=2 face="Times New Roman"><span style='font-size:
10.0pt;font-family:"Times New Roman"'>&nbsp;</span></font><font size=2><span
style='font-size:10.0pt'>number<br>
</span></font><font size=2 face="Times New Roman"><span style='font-size:10.0pt;
font-family:"Times New Roman"'>&nbsp;</span></font><font size=2><span
style='font-size:10.0pt'>DSP</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 64<br>
</span></font><font size=2 face="Times New Roman"><span style='font-size:10.0pt;
font-family:"Times New Roman"'>&nbsp;</span></font><font size=2><span
style='font-size:10.0pt'>SOL</span></font><font size=2 face="Times New Roman"><span
style='font-size:10.0pt;font-family:"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font
size=2><span style='font-size:10.0pt'> 1599<o:p></o:p></span></font></p>

</div>

<div>

<p class=MsoNormal dir=LTR><font size=2 face=SimSun><span style='font-size:
10.0pt'><o:p>&nbsp;</o:p></span></font></p>

</div>

</div>

</body>

</html>