Q: AMBER charges

Anne von Fircks qiecx at mlucom.urz.uni-halle.de
Tue Jan 14 10:57:37 EST 1997


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




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