Re: [AMBER] Is it possible to just calculate translational and rotational entropy?

From: David A Case <>
Date: Thu, 22 Mar 2012 08:23:10 -0400

On Thu, Mar 22, 2012, Tan Yaw Sing wrote:
> I am trying to perform entropy calculations for a very large system
> using nmode. Apparently there is not enough memory to obtain the
> vibrational entropy for the system. I would like to know if there is
> any way that I can just obtain the translational and rotational
> entropies, such as by altering the source code. Thanks.

If you look at the thermo.F90 file (in the nmode or ptraj directories),
there are nicely commented sections like "compute the translation
contributions", same for rotations. That code might be a good start for what
you want to do.

...good luck...dac

AMBER mailing list
Received on Thu Mar 22 2012 - 05:30:04 PDT
Custom Search