Re: [gmx-users] fatal error with charmm/amber forcefield

2013-08-01 Thread Mark Abraham
On Wed, Jul 31, 2013 at 11:20 PM, Sanku M wrote: > Dear Gromacs users, > I am using gromacs 4.5.4 . > Is there any known issue/problem in running hamiltonian replica exchange > calculations or FEP with charm27.ff or amber forcefield in gromacs4.5.4 ? Almost certainly. Do check out the relea

[gmx-users] fatal error with charmm/amber forcefield

2013-07-31 Thread Sanku M
Dear Gromacs users,   I am using gromacs 4.5.4 .  Is there any known issue/problem in running hamiltonian replica exchange calculations or FEP  with charm27.ff or amber forcefield  in gromacs4.5.4 ? I tried running an hamiltonian replica exchange using charmm27.ff by interpolating A state and B