Re: [AMBER] Could the energy decomposition be carried out in the AmberTools?

From: case <>
Date: Fri, 10 Dec 2010 09:32:10 -0500

On Thu, Dec 09, 2010, Yao-Chi Chen wrote:
> Before I try to install AmberTools in my machine, I want to make sure
> something first. ( I used AMBER9 before)
> 1: Does the tleap in AMBER9 = leap in AmberTools?

tleap (and xleap) in AmberTools are updates of the tleap and xleap in Amber9.
Mostly bug fixes, but some of them are significant.

> 2: no sander in AmberTools src directory?


> 3: the mm_pbsa in AMBER9 = pbsa in AmberTools?

no. mm_pbsa is a (old,old) script for carrying out free energy estimates;
pbsa is a program for obtaining numerical solutions to the Poisson-Boltzmann

The Users' Manual is available at the Amber web site, and it answers all of
these questions, and more.


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Received on Fri Dec 10 2010 - 07:00:03 PST
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