[gmx-users] PRODRG charges

gpat at bioacademy.gr gpat at bioacademy.gr
Mon Nov 21 19:16:26 CET 2011


Given that the partial charges from PRODRG are not reliable (as explained
Justin Lemkul's paper),
are AM1-BCC charges calculated with the Chimera/Amber Tools a reasonable
starting point?

In this case, do we treat all ligand atoms as one charge group?



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