Re: Changing the atomtype of a particle on the fly

From: Axel Kohlmeyer (
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.

> Thanks,
> Bin

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

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