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On 9/08/2011 10:23 PM, intra\sa175950 wrote:
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<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size:
10.0pt;font-family:Arial" lang="EN-US">Dear All, <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size:
10.0pt;font-family:Arial" lang="EN-US"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 10pt; font-family: Arial;" lang="EN-US">For
verification purposes, I would like to obtain in a
readable format the list of the pairtypes values for a
molecule generated by
grompp when the gen-pairs directive is set to “yes” in
forcefield.itp file. It is possible ? If yes, how? </span></font></p>
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<br>
I'm not quite sure what you are seeking, but either grompp -pp or
the interaction list in gmxdump of the resulting .tpr will have
enough detail.<br>
<br>
Note that atom numbering starts from zero in the latter, and it is
not that easy to read. There will be a list of pair interactions
that has numbers for each pair interaction that are indices into
some other list of the types of such interactions. You may be best
served by simplifying the system somehow.<br>
<br>
Mark<br>
<br>
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<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size:
10.0pt;font-family:Arial" lang="EN-US"><o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size:
10.0pt;font-family:Arial" lang="EN-US"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size:
10.0pt;font-family:Arial" lang="EN-US">Thank you in
advance for your response <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size:
10.0pt;font-family:Arial" lang="EN-US"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size:
10.0pt;font-family:Arial" lang="EN-US">Stephane<o:p></o:p></span></font></p>
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