[gmx-users] Charmm27.ff with FEP

Mark Abraham Mark.Abraham at anu.edu.au
Mon Apr 16 17:19:16 CEST 2012

On 17/04/2012 1:14 AM, Sanku M wrote:
> Hi,
>  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.
> With opls.ff , it does not have any such problem.

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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120417/3558b1a8/attachment.html>

More information about the gromacs.org_gmx-users mailing list