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

[Tsjerk Wassenaar]

Hi,

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.

Cheers,

Tsjerk

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.
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Only plain text messages are allowed!
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists



-- 
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