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<body lang=PT-BR link=blue vlink=purple style='tab-interval:36.0pt'>
<div class=Section1>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span style='mso-tab-count:1'> </span>Dear
<span class=SpellE>Daan</span>,<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span style='mso-tab-count:1'> </span>Ok,
But I need to perform <span class=GramE>a</span> <span class=SpellE>em</span>
of my drug in a water box and, then, a MD. How can I do this with the drug <span
class=GramE>alone ????</span> Is that possible in <span class=GramE>GROMACS
??????</span><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span style='mso-tab-count:1'> </span>Thanks
in advance.<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span style='mso-tab-count:1'> </span><span
class=SpellE>Tanos</span> C. C. <span class=SpellE>França</span><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span style='mso-tab-count:1'> </span></span></font><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>IME – Rio de Janeiro
- <span class=SpellE>Brazil</span><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=SpellE><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New";mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>Message</span></font></span><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>: 2<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>Date: </span></font><st1:date
Month="6" Day="8" Year="2003"><font size=2 face="Courier New"><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:PT-BR'>Sun,
8 Jun 2003</span></font></st1:date><font size=2 face="Courier New"><span
lang=EN-US style='font-size:10.0pt;font-family:"Courier New";mso-fareast-language:
PT-BR'> </span></font><st1:time Hour="11" Minute="26"><font size=2
face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:"Courier New";
mso-fareast-language:PT-BR'>11:26:21</span></font></st1:time><font size=2
face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:"Courier New";
mso-fareast-language:PT-BR'> +0100 (BST)<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>From: <span class=SpellE>Daan</span>
van <span class=SpellE>Aalten</span> <vdava@davapc1.bioch.dundee.ac.uk><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>To: "=?iso-8859-1?Q?<span
class=SpellE>Tanos_C</span>._C._<span class=SpellE>Fran=E7a</span>?=" <</span></font><st1:PersonName><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>tccf@epq.ime.eb.br</span></font></st1:PersonName><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=SpellE><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New";mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>cc</span></font></span><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>: <</span></font><st1:PersonName><span
class=SpellE><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New";mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>gmx</span></font></span><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>-users@gromacs.org</span></font></st1:PersonName><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>Subject: Re: [<span class=SpellE>gmx</span>-users]
Minimization of a drug alone<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>Reply-To: </span></font><st1:PersonName><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>gmx-users@gromacs.org</span></font></st1:PersonName><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>Dear <span class=SpellE>Tanos</span><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'>The PRODRG <span class=GramE>server
by default run</span> a GROMACS EM on your compound<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=GramE><font size=2 face="Courier New"><span lang=EN-US style='font-size:
10.0pt;font-family:"Courier New";mso-fareast-language:PT-BR'>these</span></font></span><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'> are the GMX <span class=SpellE>grompp</span>
input file that the server uses:<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>cpp</span></span><span
style='mso-spacerun:yes'> </span>=3D<span
style='mso-spacerun:yes'> </span>/lib/<span class=SpellE>cpp</span><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=GramE>define</span><span
style='mso-spacerun:yes'> </span>=3D<span
style='mso-spacerun:yes'> </span>-DFLEX_SPC<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=GramE>constraints</span><span
style='mso-spacerun:yes'> </span>=3D<span style='mso-spacerun:yes'>
</span>none<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=GramE>integrator</span><span
style='mso-spacerun:yes'> </span>=3D<span style='mso-spacerun:yes'>
</span>steep<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span></span></font><span class=SpellE><font size=2
face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>nsteps</span></font></span><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span>=3D<span
style='mso-spacerun:yes'> </span>50000<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span>;<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span>;<span style='mso-spacerun:yes'>
</span>Energy minimizing stuff<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span>;<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>emtol</span></span><span
style='mso-spacerun:yes'> </span>=3D<span
style='mso-spacerun:yes'> </span>1<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>emstep</span></span><span
style='mso-spacerun:yes'> </span>=3D<span
style='mso-spacerun:yes'> </span>0.01<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>nstcomm</span></span><span
style='mso-spacerun:yes'> </span>=3D<span
style='mso-spacerun:yes'> </span>1<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=SpellE>ns_type</span><span
style='mso-spacerun:yes'> </span>=<span class=GramE>3D<span
style='mso-spacerun:yes'> </span>grid</span><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>rlist</span></span><span
style='mso-spacerun:yes'> </span>=3D<span
style='mso-spacerun:yes'> </span>1<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>rcoulomb</span></span><span
style='mso-spacerun:yes'> </span>=3D<span style='mso-spacerun:yes'>
</span>1.0<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>rvdw</span></span><span
style='mso-spacerun:yes'> </span>=3D<span
style='mso-spacerun:yes'> </span>1.0<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=SpellE>Tcoupl</span><span
style='mso-spacerun:yes'> </span>=<span class=GramE>3D<span
style='mso-spacerun:yes'> </span>no</span><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=SpellE>Pcoupl</span><span
style='mso-spacerun:yes'> </span>=<span class=GramE>3D<span
style='mso-spacerun:yes'> </span>no</span><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New";mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span></span></font><span class=SpellE><font size=2
face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>gen_vel</span></font></span><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span>=3D<span
style='mso-spacerun:yes'> </span>no<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><span
style='mso-spacerun:yes'> </span><span class=SpellE>pbc</span><span
style='mso-spacerun:yes'> </span>=3D<span
style='mso-spacerun:yes'> </span>no<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=SpellE><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New";mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>cheers</span></font></span><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=SpellE><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New";mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'>Daan</span></font></span><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New";
mso-ansi-language:PT-BR;mso-fareast-language:PT-BR'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
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