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Dear Gromacs list members,
I need obtain Rgmax parameters (with water H
or O) and hydration energies for single atoms corresponding for example Amber
atom types using mol dynamics.
How can I introduce such single atoms in simulation
with possibility to use specific for these atoms vdw parameters and charges and
how can I obtain what I want with Gromacs.
I'll be glade for any suggestions.
Many Thanks for help.
D. Egorov.
Ural State Medical
Academy.
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