[gmx-users] ANTECHAMBER & GAFF

[Yang Ye]

The antechamber's website has a tutorial
http://amber.scripps.edu/antechamber/antechamber.html

For faster results, you can use AM1/BCC for partial charge
determination; while keep Guassian's version running alongside.

Later you will need to transform the topology from AMBER format to
GROMACS. The amb2gmx.pl from E.J. Sorin shall help
(http://chemistry.csulb.edu/ffamber/tools.html).

Regards,
Yang Ye

On 9/29/2007 10:22 PM, Dechang Li wrote:
> Dear gmx-users，
>      I want to use ANTECHAMBER & GAFF to generate the topology of a small molecular(HIV-1 Protease inhibitor, Nelfinavir) for gromacs. 
> But It seems to be not so simple. Is there anyone who did the similar thing before? Is there any tutorials?
>
>
>
> With best regards,
> 2007-9-29
>
> ========================================= 				
> Dechang Li, PhD Candidate
> Department of Engineering Mechanics
> Tsinghua University
> Beijing 100084
> PR China 
>
> Tel:   +86-10-62773779(O) 
> Email: lidc02 at mails.tsinghua.edu.cn
> =========================================　　　 
>   
> ------------------------------------------------------------------------
>
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