<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:arial,helvetica,sans-serif;font-size:12pt;color:#000000;">Oh yes I see, thanks Justin!<br><br>--------------------<br>Ricardo O. S. Soares wrote:<br>> Hi gmx users,<br>> <br>> I'd like to run a test simulation, in which the temperature coupling <br>> is not on for the protein, yet active for the solvent and ions. If I <br>> specify in the tc-grps only "Non-protein", the grompp complains (Fatal <br>> error) that there are some atoms (the ones of the protein) out of the <br>> coupling group. Is there a way to do that in gromacs?<br><br>Per the manual, in the entry for tau_t: "time constant for coupling (one for <br>each group in tc_grps), 0 means no temperature coupling"<br><br>Whether or not this has any physical significance will depend on your purpose, <br>but as long as all the atoms are
actually accounted for, Gromacs will let you <br>play around with the thermostats pretty flexibly :)<br><br>-Justin<br><br>> <br>> Thanks.<div> </div><div><font size="1"><em></em></font><font size="1"><em></em></font><div style="font-family: times new roman,new york,times,serif; font-size: 14pt;"><style><!--filtered {font-family:"Cambria Math";panose-1:2 4 5 3 5 4 6 3 2 4;}filtered {font-family:Calibri;panose-1:2 15 5 2 2 2 4 3 2 4;}p.MsoNormal, li.MsoNormal, div.MsoNormal {margin-top:0cm;margin-right:0cm;margin-bottom:10.0pt;margin-left:0cm;line-height:115%;font-size:11.0pt;font-family:"sans-serif";}a:link, span.MsoHyperlink {color:blue;text-decoration:underline;}a:visited, span.MsoHyperlinkFollowed {color:purple;text-decoration:underline;}.MsoChpDefault {}.MsoPapDefault {margin-bottom:10.0pt;line-height:115%;}filtered {margin:70.85pt 3.0cm 70.85pt 3.0cm;}div.Section1 {}--></style><style><!--filtered
{font-family:"Cambria Math";panose-1:2 4 5 3 5 4 6 3 2 4;}filtered {font-family:Calibri;panose-1:2 15 5 2 2 2 4 3 2 4;}p.MsoNormal, li.MsoNormal, div.MsoNormal {margin-top:0cm;margin-right:0cm;margin-bottom:10.0pt;margin-left:0cm;line-height:115%;font-size:11.0pt;font-family:"sans-serif";}.MsoChpDefault {}.MsoPapDefault {margin-bottom:10.0pt;line-height:115%;}filtered {margin:70.85pt 3.0cm 70.85pt 3.0cm;}div.Section1 {}--></style><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 8pt;" lang="PT-BR"><br></span></p><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 8pt;" lang="PT-BR">---</span></p> <p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 8pt;" lang="PT-BR"> <font size="1"> </font></span></p><font size="1">Ricardo O. S. Soares , MsC.<br>Group of Biological Physics - Department of Physics &
Chemistry<br>Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São Paulo.<br>Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São Paulo, Brazil.<br>Phone: +55 16 36024840.</font><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><br><span style="font-size: 8pt;" lang="PT-BR"></span></p> <p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 8pt;" lang="PT-BR"><a rel="nofollow">ross_usp@yahoo.com.br</a>,<a rel="nofollow">rsoares@fcfrp.usp.br</a></span></p> <p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 8pt;" lang="PT-BR"> </span></p> <br></div></div><div><br></div>
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