[gmx-users] charge distribution
Mark.Abraham at anu.edu.au
Wed Nov 30 14:47:49 CET 2005
Rongliang Wu wrote:
> Hello gmx-users,
> i'd like to know how i can distribute charges on each atom of my system?
MM forcefields already have partial charges on the atoms. Read the
gromacs manual to understand how that works, then read about the file
formats (also in the manual) to see how that is implemented. In all
likelihood, that will cure you of wanting to break carefully constructed
force fields. If not, have a look at some papers that describe how these
MM forcefields are developed.
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