RE: Re : [gmx-users] PULL CODE AND NpT ensemble

: Re : [gmx-users] PULL CODE AND NpT ensemble Date: Thu, 27 Aug 2009 08:03:56 -0400 From: gigita...@aol.fr Hi Berk, Thanks for your answer. I just want to be sure that the procedure is correct. No I do not look at the pressure/volume fluctutation. But I do want to make a clever choice of the

Re : [gmx-users] PULL CODE AND NpT ensemble

Berk Hess A : Discussion list for GROMACS users Envoyé le : Jeudi, 27 Août 2009 13:45 Sujet : RE: [gmx-users] PULL CODE AND NpT ensemble Hi, I would use v-rescale and Berendsen pressure coupling. Although Berendsen pressure coupling, strictly speaking, does not give the correct ensembl

RE: [gmx-users] PULL CODE AND NpT ensemble

: Thu, 27 Aug 2009 07:20:00 -0400 From: gigita...@aol.fr Subject: [gmx-users] PULL CODE AND NpT ensemble Hi all, I would like to use pull code to evaluate the free energy of pulling system1 from system2. Free energy calculation should be done for NpT ensemble. All tutorials found for calculating

[gmx-users] PULL CODE AND NpT ensemble

Hi all, I would like to use pull code to evaluate the free energy of pulling system1 from system2. Free energy calculation should be done for NpT ensemble. All tutorials found for calculating free energy used 1) berensen for T and P coupling or 2) berensen for T coupling AND Parrinelo for P cou