AMBER Archive (2004)

Subject: Re: AMBER: Kinetics energy

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Sat Dec 18 2004 - 13:07:11 CST

it should be 1/2 RT per degree of freedom. don't forget to remove
the number of constrained bonds from the # degrees of freedom.

===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University Web: http://comp.chem.sunysb.edu/carlos
Stony Brook, NY 11794-5115 E-mail: carlos.simmerling_at_stonybrook.edu
===================================================================

Germán Sciaini wrote:

> Hi amber users,
>
> I like to know why Ekin in sander MD seems to be very higher than RT.
> (is Ekin in Kcal/mol, isn´t it?).
>
> Thanks in advance.
> G.
> 

-- 

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