[AMBER] GIST with cosolvents like acetonitrile, ethanol instead of water

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Wed, 1 Sep 2021 14:37:52 +0000

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?


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Received on Wed Sep 01 2021 - 08:00:02 PDT
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