Re: [gmx-users] Energy Conservation with 4fs timestep

rlist 1.3 did the trick, thanks. Why did I not see this problem with PME-switch? Thanks, Ilya 2009/4/1 Berk Hess > > > > Date: Wed, 1 Apr 2009 14:15:05 +1100 > > From: mark.abra...@anu.edu.au > > To: gmx-users@gromacs.org > > Subject: Re: [gmx-users] Energy

RE: [gmx-users] Energy Conservation with 4fs timestep

> Date: Wed, 1 Apr 2009 14:15:05 +1100 > From: mark.abra...@anu.edu.au > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Energy Conservation with 4fs timestep > > Joe Joe wrote: > > Hi, > > > > I get good conservation when running NVE in gromacs with

Re: [gmx-users] Energy Conservation with 4fs timestep

Joe Joe wrote: Hi, I get good conservation when running NVE in gromacs with 4 fs when I use PME-switch for electrostatics but not so good when I use switch. Any thoughts why that would be? Params shown below. Finite cutoffs (such as used with "switch") are intrinsically unlikely to conserve

[gmx-users] Energy Conservation with 4fs timestep

Hi, I get good conservation when running NVE in gromacs with 4 fs when I use PME-switch for electrostatics but not so good when I use switch. Any thoughts why that would be? Params shown below. Thanks, Ilya ; ; File 'mdout.mdp' was generated ; By user: ichorny (502) ; On host: