[gmx-users] NPH Simulations

Hi All, I was wondering if there is a way to run simulations in the NPH ensemble in Gromacs. Does any one have experience doing this? Thank you Sapna -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at

Re: [gmx-users] NPH Simulations

Hi, You can run a simulation with a barostat but with no temperature coupling. It's probably a good idea to make sure that the system is equilibrated in terms of the temperature first (with NPT). Also, I'd use a small timestep and double precision. Search the literature for protocols from