Re: Changing the atomtype of a particle on the fly

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Oct 02 2009 - 13:09:12 CDT

On Thu, 2009-10-01 at 23:15 -0700, BIN ZHANG wrote:
> Dear All:

dear bin,

> Is it possible to change the atom type of a particle on the fly
> without stopping the simulation? Say, after one ns simulation, I want
> to change the parameter for a particular particle (alternating the
> parameter for LJ balls).
>
> Any suggestions is appreciated.

if you run for one nanosecond, the time for startup
should be negligible compared to runtime. so why bother?

just prepare the necessary topology/parameter files
ahead of time and you should be fine and run them
one after the other.

cheers,
   axel.
>
> Thanks,
> Bin
>
>

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com 
Institute for Computational Molecular Science
College of Science and Technology
Temple University, Philadelphia PA, USA.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:51:32 CST