[gmx-users] Charmm27.ff with FEP

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

Re: [gmx-users] Charmm27.ff with FEP

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