[MMTK] A bug in class AmberNonbondedForceField ?

Konrad Hinsen hinsen at cnrs-orleans.fr
Fri Jun 23 15:08:31 CEST 2006


On Jun 23, 2006, at 9:59, Sanzo Miyazawa wrote:

> 1. There may be a bug in AmberNonbondedForceField; a line marked by  
> "!".

Indeed. In fact, the partial Amber force fields are hardly tested - I  
have used some of them once and the others never at all.

This will be fixed in the next release of course.

> 2.  There may be a reason to disallow us to cool "universe"
> by "heat".  The following is my choice.

I never thought about cooling, but why would it be a bad idea to  
allow it?

Konrad.
--
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
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