Hi Amber Users
Has anyone used GIST for computing hydration energies of your protein in cosolvents simulations?
I have some targets in Mixed solvents ( dilute concentrations of acetonitrile+TIP3P water; ethanol+TIP3P water; DMSO+TIP3P water etc..)
Is there a way I can use cpptraj to compute GIST energies for these cosolvents binding sites rather than water networks?
Thanks
Debarati
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Received on Wed Sep 01 2021 - 08:00:02 PDT
