<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Hi Mark,</span></div><div><br><span></span></div><div><span>yeah, I'll try it. <br></span></div><div><br><span></span></div><div><span>Thanks for your reply,</span></div><div><br><span></span></div><div><span>Ricardo.<br></span></div><br><div><br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; margin-top: 5px; padding-left: 5px;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">De:</span></b> Mark Abraham <Mark.Abraham@anu.edu.au><br> <b><span style="font-weight: bold;">Para:</span></b> Discussion list for GROMACS users <gmx-users@gromacs.org> <br> <b><span
style="font-weight: bold;">Enviadas:</span></b> Sexta-feira, 27 de Abril de 2012 10:43<br> <b><span style="font-weight: bold;">Assunto:</span></b> Re: [gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF<br> </font> </div> <br><div id="yiv1761197614">
<div>
On 27/04/2012 5:21 AM, Ricardo O. S. Soares wrote:
<blockquote type="cite">
<div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;">
<div>Dear users,</div>
<div><br>
<span></span></div>
<div>In GROMACS, does CHARMM36 ff, calculate eventual 1-4
interactions that are absent from the [pairtypes] section of
the ffnonbonded.itp file?</div>
<div>I ask this because I'm converting cholesterol parameters
from CHARMM36c to gmx format, and several 1-4 values are
absent in the last two columns of the prm file.</div>
<div>Does setting gen_pairs to "yes" in the [defaults] section
in the forcefield.itp work?<br>
</div>
<br>
</div>
</blockquote>
<br>
Probably. What documentation exists is probably in the walk-through
example of manual 5.7.1. You can probably construct yourself a
trivial test case if you wish to verify how things work.<br>
<br>
Mark<br>
</div>
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