Q: AMBER charges

T. Chyau Liang tliang at utmmg.med.uth.tmc.edu
Tue Jan 14 13:02:30 EST 1997


In article <32DBACF1.3C21 at mlucom.urz.uni-halle.de>,
qiecx at mlucom.urz.uni-halle.de wrote:

> The charges used in AMBER are derived from RESP (restrained electrosatic
> potential ) calculations. Does anybody know, if there is a software,
> which does this sort of calculation? 
> 
> I want to use AMBER for MD-Simulations of a coenzyme in protein
> environment. So I have to obtain the charges for the coenzyme in the
> same way like the makers of AMBER have done for all the amino acids.
> ( or at least try )
> 
> thanks for you help
> Anne

You can get info from Amber Web page:

http://www.amber.ucsf.edu/




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