[gmx-users] quantum chemistry interface

Sergio A. Hassan (NIH) mago at helix.nih.gov
Tue Jul 19 12:41:28 CEST 2005

is there any way to carry out quantum chemical calculations with gmx? I mean, if there is already (or someone is trying to develop) any interface with some of the free QM package to carry out QM/MM calculations in combination with the gmx force-field.
NIH, Bethesda, MD


Sergio A. Hassan, PhD 
Staff Scientist 
Center for Molecular Modeling (CMM) 
Division of Computational Bioscience (DCB/CIT) 
National Institutes of Health (NIH) 
9000 Rockville Pike, Building 12, Room 2049 
Bethesda, Maryland 20892 

E-mail: mago at helix.nih.gov 
URL: http://cmm.cit.nih.gov/~mago 
TEL: (301) 402-1382 
FAX: (301) 402-2867 
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