Re: [gmx-users] about relaxation protocol

Hi Tsjerk: I only found free energy calculation in the manual but there is nothing related to free energy pertubation stuff. Does anybody get related .mdp/scrips to do so ? I would like to relax my system very steadily. THX -- gmx-users mailing listgmx-users@gromacs.org

[gmx-users] about relaxation protocol

Dear all: I am a new Gromacs user and I would like to relax my membrane system by linear force constant: NPT with protein and ligand heavy atoms annealing, force constant was removed from 10.0--0 Kal/mol during 10 ns. Is it possible for Gromacs to introduced such kind of relaxation in

Re: [gmx-users] about relaxation protocol

Hi Albert, You can use the free energy perturbation stuff. Check the manual. Cheers, Tsjerk On Nov 25, 2011 7:43 AM, Albert mailmd2...@gmail.com wrote: Dear all: I am a new Gromacs user and I would like to relax my membrane system by linear force constant: NPT with protein and ligand