[gmx-users] Have your ever got a real NVE simulation (good energy conservation) in gromacs?

Mark Abraham mark.j.abraham at gmail.com
Fri May 24 08:31:08 CEST 2013

The GROMACS 4 JCTC paper reports some protocols and comparative results
with NVE working well, IIRC.


On Thu, May 23, 2013 at 11:59 PM, cyberjhon <cyberjhon at hotmail.com> wrote:

> Hi Guys
> I have been trying by all means to get a real good Energy conservation in
> NVE simulations using gromacs
> but it has been almost impossible for me.
> I have tried many different combinations of Coulomb and VdW parameters and
> changed the cut off radius and nothing.
> 1. Have you ever obtained energy conservation in Gromacs?
> 2. Under what conditions ? for what system?
> 2. Do you have a set of parameters that works to obtain energy
> conservation?
> if you can share with me the mdp file, I will appreciate it.
> My system is Human Papiloma Virus  virus-like particle T=1 inmersed in SPC
> water.
> Thanks
> John Michael Espinsoa Duran
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