Re: running a calculation during simulation

From: Maxim Belkin (
Date: Mon Oct 20 2014 - 18:00:03 CDT

Brad, take a look at the TclForces feature. It might be what you are looking for.


> On Oct 20, 2014, at 4:08 PM, wrote:
> Hi,
> I am looking to use the coordinates of a selection of atoms in my
> simulation at a sampling rate considerably higher than that of the
> dcdfreq. I was wondering if there was a way to run a tcl script
> concurrently with the simulation. Specifically, I am trying to calculate a
> one-dimensional density of atoms averaged more frequently than I am
> writing all the atoms to the dcd.
> -Brad

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