Re: [gmx-users] DMSO G53a6 FF in Gromacs

First thanks for the answers. I checked several sections of the trajectory, but the deviation is always the same, even when disregarding the first 500 ps or looking only at the last 500 ps of the trajectory where everything is nice equilibrated. I think the error is insignificantly small (howev

Re: [gmx-users] DMSO G53a6 FF in Gromacs

On Wed, 12 Mar 2008 12:24:02 +0100 Berk Hess <[EMAIL PROTECTED]> wrote: Hi, Did you make your DMSO molecule completely rigid? Should we really worry about such a difference in density? (1095-1108)/1095=0.012 How precise is the value reported? Did you estimate the error by using different sec

RE: [gmx-users] DMSO G53a6 FF in Gromacs

Hi, Did you make your DMSO molecule completely rigid? Berk. > Date: Wed, 12 Mar 2008 12:18:08 +0100 > From: [EMAIL PROTECTED] > To: gmx-users@gromacs.org > Subject: [gmx-users] DMSO G53a6 FF in Gromacs > > Dear Gromacs Users, > > I simulated the preequilibrated box of DMSO that is located in t