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