[gmx-users] Charmm27.ff with FEP

2012-04-16 Thread Sanku M 
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.
Any idea?
Thanks
Sanku-- 
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Re: [gmx-users] Charmm27.ff with FEP

2012-04-16 Thread Mark Abraham 

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.


Mark
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