karamyog.singh at gmail.com
Wed May 17 09:49:43 CEST 2006
my system is simple gas and is interacting under simple LJ potential. isn't
there a simpler way to do a simulation for a constant energy mode?
i can remove pressure couling and temp. coupling. what kind of rigorous bond
constraint algos do you mean? can you throw some more light on this topic?
On 5/17/06, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> karamyog singh wrote:
> > dear gromaxers.. how do i simulate a system under constant energy mode.
> Don't perturb the energy.... that is, don't use temperature or pressure
> regulation and use rigorous bond constraint algorithms. Be aware that
> use of cut-offs is inherently non-conservative of energy... watch the
> total energy closely.
> gmx-users mailing list gmx-users at gromacs.org
> 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/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users