[gmx-users] Rgmax for single atom-water distributions

[Егоров Д.А.]

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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