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On 17/04/2012 1:14 AM, Sanku M wrote:
<blockquote
cite="mid:1334589265.5645.YahooMailNeo@web114420.mail.gq1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:12pt">
<div>Hi,</div>
<div> Is there any known issue/problem in running FEP
calculations with charm27.ff in gromacs4.5.4 ? I tried running
an FEP calculation using charmm27.ff by interpolating A state
and B state but it gives error that dihedral terms with
multiple values can not be interpolated..One need to write all
A and B states in topol.top manully.</div>
<div>With opls.ff , it does not have any such problem.</div>
</div>
</blockquote>
<br>
Probably related to type 9 dihedrals, but without copies of the
error and relevant parts of your .top file, nobody will be able to
say anything.<br>
<br>
Mark<br>
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