[gmx-users] How to speed up equilibrating the density of bulk system?

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Jul 17 21:24:15 CEST 2012


You can scale the system with editconf to some density and energy
minimize, and equilibrate 1000 steps or so in NVT. Do this with small
scaling factors, repeating until tje density is correct. You might
want to run at a relatively high temperature.



On Tue, Jul 17, 2012 at 2:40 PM, Wu Chaofu <xiaowu759 at gmail.com> wrote:
> Dear gmxers,
> I am trying to generate one polymer melt from one big enough box using
> NPT MD in gmx. I find that the density of system varies very slow.
> Could you please give me some hints about how to speed up this
> process? Thanks a lot for any reply.
> Yours sincerely,
> Chaofu Wu.
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Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands

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