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<BODY lang=ZH-CN style="TEXT-JUSTIFY-TRIM: punctuation; tab-interval: 21.0pt"
vLink=purple link=blue bgColor=#ffffff>
<DIV>Hi there:</DIV>
<DIV> </DIV>
<DIV> I happened to simulate a similar
problem with decanol and water interface, and I don't have any problems with
mdrun. I guess you have to check your initial configuration (to see
if there is any overlap or unwanted contact) rather than the parameters in
em.mdp. The parameters there come with GROMACS are just fine.
BTW, I noticed that you erased a line, define = -DFLEX_SPC, which may
cause trouble too. </DIV>
<DIV> </DIV>
<DIV>Kun-Lin, 1/13</DIV>
<BLOCKQUOTE dir=ltr
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV><BR></DIV>
<DIV class=Section1 style="LAYOUT-GRID: 15.6pt none">
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">Dear
Sir or Madam:<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes"> </SPAN>I am trying to
simulate the interface between alkyls & water, the <SPAN
class=SpellE>decane</SPAN> (<SPAN class=GramE>C10 ,</SPAN> declared in <SPAN
class=SpellE>ffgmx.itp</SPAN>) and SOL (OPLS) are used.
<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">But
I’ve met some problems:<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal style="TEXT-INDENT: 21pt"><FONT face=Arial size=1><SPAN
lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">1.
<SPAN class=SpellE><SPAN class=GramE>mdrun</SPAN></SPAN> always throw some
error message, then <SPAN
class=SpellE>stoped</SPAN><o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal style="TEXT-INDENT: 21pt"><FONT face=Arial size=1><SPAN
lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">2.
<SPAN class=GramE>how</SPAN> to enlarge “energy minimize “ step length? I’d
modified the “<SPAN class=SpellE>emstep</SPAN> “, but the <SPAN
class=SpellE>mdrun</SPAN> <SPAN class=SpellE>shinked</SPAN> it
rapidly.<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">Could
you please give me some advice?<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">Thank
you very much in advance!<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=SpellE><SPAN class=GramE><FONT face=Arial
size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">rayn</SPAN></FONT></SPAN></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">Step 0,
time 0 (<SPAN class=SpellE>ps</SPAN><SPAN class=GramE>)<SPAN
style="mso-spacerun: yes"> </SPAN>LINCS</SPAN>
WARNING<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=GramE><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">relative</SPAN></FONT></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">
constraint deviation after LINCS:<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=GramE><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">max</SPAN></FONT></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">
40.729252 (between atoms 1854 and 1855) <SPAN class=SpellE>rms</SPAN>
1.751049<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=GramE><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">bonds</SPAN></FONT></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"> that
rotated more than 30 degrees:<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes"> </SPAN><SPAN class=GramE>atom</SPAN> 1 atom
2<SPAN style="mso-spacerun: yes"> </SPAN>angle<SPAN
style="mso-spacerun: yes"> </SPAN>previous, current, constraint
length<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes"> </SPAN>391<SPAN
style="mso-spacerun: yes"> </SPAN>392<SPAN
style="mso-spacerun: yes"> </SPAN>46.6<SPAN
style="mso-spacerun: yes"> </SPAN>0.1530<SPAN
style="mso-spacerun: yes"> </SPAN>0.1549<SPAN
style="mso-spacerun: yes">
</SPAN>0.1530<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes"> </SPAN>392<SPAN
style="mso-spacerun: yes"> </SPAN>393<SPAN
style="mso-spacerun: yes"> </SPAN>45.9<SPAN
style="mso-spacerun: yes"> </SPAN>0.1530<SPAN
style="mso-spacerun: yes"> </SPAN>0.1517<SPAN
style="mso-spacerun: yes">
</SPAN>0.1530<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes"> </SPAN>738<SPAN
style="mso-spacerun: yes"> </SPAN>739<SPAN
style="mso-spacerun: yes"> </SPAN>35.7<SPAN
style="mso-spacerun: yes"> </SPAN>0.1530<SPAN
style="mso-spacerun: yes"> </SPAN>0.1851<SPAN
style="mso-spacerun: yes">
</SPAN>0.1530<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes"> </SPAN>739<SPAN
style="mso-spacerun: yes"> </SPAN>740<SPAN
style="mso-spacerun: yes"> </SPAN>90.0<SPAN
style="mso-spacerun: yes"> </SPAN>0.1530<SPAN
style="mso-spacerun: yes"> </SPAN>0.1464<SPAN
style="mso-spacerun: yes">
</SPAN>0.1530<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes"> </SPAN>1245<SPAN
style="mso-spacerun: yes"> </SPAN>1246<SPAN
style="mso-spacerun: yes"> </SPAN>35.2<SPAN
style="mso-spacerun: yes"> </SPAN>0.1530<SPAN
style="mso-spacerun: yes"> </SPAN>0.1874<SPAN
style="mso-spacerun: yes">
</SPAN>0.1530<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">………….<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">My
<SPAN class=SpellE><SPAN class=GramE>em.mdp</SPAN></SPAN><SPAN class=GramE>
:</SPAN> <o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=GramE><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">constraints</SPAN></FONT></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN>=<SPAN style="mso-spacerun: yes">
</SPAN>none<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=GramE><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">integrator</SPAN></FONT></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN>=<SPAN style="mso-spacerun: yes">
</SPAN>steep<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=SpellE><SPAN class=GramE><FONT face=Arial
size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">dt</SPAN></FONT></SPAN></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>0.0001<SPAN
style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=SpellE><SPAN class=GramE><FONT face=Arial
size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">nsteps</SPAN></FONT></SPAN></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>5000<SPAN
style="mso-tab-count: 1">
</SPAN><o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=SpellE><SPAN class=GramE><FONT face=Arial
size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">nstlist</SPAN></FONT></SPAN></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN>=<SPAN style="mso-spacerun: yes">
</SPAN>0<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=SpellE><FONT face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">ns_type</SPAN></FONT></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN><SPAN class=GramE>=<SPAN style="mso-spacerun: yes">
</SPAN>grid</SPAN><o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=SpellE><SPAN class=GramE><FONT face=Arial
size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">rlist</SPAN></FONT></SPAN></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN>=<SPAN style="mso-spacerun: yes">
</SPAN>1.0<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=SpellE><SPAN class=GramE><FONT face=Arial
size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">rcoulomb</SPAN></FONT></SPAN></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN>=<SPAN style="mso-spacerun: yes">
</SPAN>1.0<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=SpellE><SPAN class=GramE><FONT face=Arial
size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">rvdw</SPAN></FONT></SPAN></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN><SPAN
style="mso-spacerun: yes"> </SPAN>=<SPAN
style="mso-spacerun: yes"> </SPAN>1.0<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=SpellE><SPAN class=GramE><FONT face=Arial
size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">emtol</SPAN></FONT></SPAN></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>10.0<SPAN
style="mso-tab-count: 1"> </SPAN><o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=SpellE><SPAN class=GramE><FONT face=Arial
size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">emstep</SPAN></FONT></SPAN></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN>=<SPAN style="mso-spacerun: yes">
</SPAN>0.5<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><SPAN class=SpellE><SPAN class=GramE><FONT face=Arial
size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt">nstcgsteep</SPAN></FONT></SPAN></SPAN><FONT
face=Arial size=1><SPAN lang=EN-US
style="FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-bidi-font-size: 10.0pt"><SPAN
style="mso-spacerun: yes">
</SPAN>=<SPAN style="mso-spacerun: yes">
</SPAN>100<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=1><SPAN lang=EN-US
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