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

From: Tan Yaw Sing <tanys.bii.a-star.edu.sg>
Date: Thu, 22 Mar 2012 10:57:57 +0000

Dear Amber users,

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.

-Yaw Sing

AMBER mailing list
Received on Thu Mar 22 2012 - 04:00:03 PDT
Custom Search