Hi,
I was trying to find out whether we could use SPAM (equations) for calculating interaction energies for small solvent molecules apart from Water, for example if i have a SILCS type solvent mixture 1 M benze in water and then soak the protein in that solution. I could use SPAM to calculate interaction energies of benzene molecules in the specific environment.
The bulk energies can be calculated by pure water +probe boxes simulation.
Is it viable?
Thank you,
Debarati
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Mar 05 2019 - 10:00:02 PST
