<div dir="ltr"><br><br><div class="gmail_quote">On Fri, Aug 8, 2008 at 3:14 PM, David van der Spoel <span dir="ltr"><<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="Ih2E3d">Roland Schulz wrote:</div><div class="Ih2E3d"><br>
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- DispCorr = no when using constant temperature. If I understand it correct this should always be done in that case.<br>
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This is more like a force field issue. Some force fields have it, others don't.</blockquote><div><br>I wasn't able to find a documentation or mail on the list for that. Do you have a list which need it and which don't? Should we put it in the force field file in the long run to make this less confusing? <br>
</div><br><br>One more thing I forgot in the last mail:<br>It seems that grompp doesn't check that all the amino acids in the topol.top and conf.gro actually exist in the aminoacid.dat and in the force-field files. Pdb2Gmx will give an error, but if you use the wrong folder for you GMXDATA and get other files without the aminoacid you don't get an error/warning in the grompp step.<br>
<br>Roland<br><div> <br></div></div><br>-- <br>Center for Molecular Biophysics ORNL/UT <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>
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