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

Hi, I would use v-rescale and Berendsen pressure coupling. Although Berendsen pressure coupling, strictly speaking, does not give the correct ensemble, in practice it produces negligible artifacts, unless you are looking at pressure/volume fluctuations. Berk To: gmx-users@gromacs.org Date: Th