AMBER Archive (2009)

Subject: Re: [AMBER] Can we use GROMACS or NAMD for MD, and then use MM-PBSA to culculate binding energy

From: Marc Baaden (baaden_at_smplinux.de)
Date: Tue Jun 02 2009 - 15:56:29 CDT

Dear Xueqin Pang,

I have been working on some scripts (derived from the original
Amber ones) to carry out mm-pbsa analysis with Gromacs. At the present
stage (sort of beta-testing) these scripts are not yet publicly available.
Anybody interested can contact me directly for more details.

Sincerely,
Marc Baaden

http://www.baaden.ibpc.fr

>>> xueqin pang said:
>> Hello everyone,
>> Since AMBER may not be suitable for molecular dynamics of protein in lipide
>> membrane, I want to know if we can=C2=A0use GROMACS or NAMD for MD, and th
>> en use MM-PBSA to culculate binding energy
>> Thanks very much 

-- 
 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden_at_smplinux.de      -      http://www.baaden.ibpc.fr
 FAX: +33 15841 5026  -  Tel: +33 15841 5176  ou  +33 609 843217

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