Re: A script for performing calculations divided by quanta

From: Joshua Adelman (
Date: Mon Aug 03 2009 - 10:05:50 CDT

I'm not sure exactly what you are asking. If you want to take a long
simulation you have run and divide the resulting trajectory into
smaller pieces, you should use catdcd and use the '-first' and '-last'
flags. On the other hand, if you want to run a simulation for some
length of time, L, but want to run it in N pieces, then you would just
run a number of simulations of length L/N and restart the n+1
simulation with the coordinates and velocities from simulation n. Or
do you want to do something else? If so, you'll have to elaborate.

Hope that helps.


On Aug 3, 2009, at 6:26 AM, Mikhail Suyetin wrote:

> Hi everybody!
> Does anybody have a script for performing calculations divided by
> quanta, i.e. I would like to divide total time of MD simulation into
> several parts.
> --
> Sincerely yours,
> Mikhail Suyetin

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