forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

mixed ab-initio and empirical molecular dynamics with abinit

From: Valerio Olevano <valerio.olevano@polytechnique.fr>
To: forum@abinit.org
Subject: mixed ab-initio and empirical molecular dynamics with abinit
Date: Thu, 13 Feb 2003 13:35:27 +0100

I received a question about the possibility
of a "mixed ab-initio and empirical molecular dynamics" with abinit.
Does anyone know if it is possible to do with abinit something
similar, or if it is possible to interface abinit with a classical molecular dynamic
code, in such a way to treat only some degrees of freedom from an ab initio
point of view, and the rest classically?
thank you
Valerio Olevano

mixed ab-initio and empirical molecular dynamics with abinit, Valerio Olevano, 02/13/2003
- Re: [abinit-forum] mixed ab-initio and empirical molecular dynamics with abinit, Silvio a Beccara, 02/13/2003
- Generation of alchemical pseudoatoms with abinit, Dubinin, 02/13/2003
  - Re: [abinit-forum] Generation of alchemical pseudoatoms with abinit, Andrew M. Rappe, 02/13/2003
- Re: [abinit-forum] mixed ab-initio and empirical molecular dynamics with abinit, Gilles Zerah, 02/18/2003