subject:"RE\: \[gmx\-users\] pathologically expanding box"

RE: [gmx-users] pathologically expanding box

2010-12-15 Thread Berk Hess

Hi, I think the problem is epsilon_r=80, which reduces your electrostatics interactions by a factor of 80. Berk > Date: Mon, 13 Dec 2010 17:46:14 -0500 > From: jalem...@vt.edu > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] pathologically expanding box > > >

Re: [gmx-users] pathologically expanding box

2010-12-13 Thread Justin A. Lemkul

Greg Bowman wrote: Hello, Has anyone else experienced a pathologically expanding box during equilibration in the NPT ensemble? I've solvated my system with editconf/genbox, energy minimized, equilibrated in NVT with the protein coordinates restrained, and then equilibrated in NPT without a