[AMBER] Thermodynamic Integration

From: Ignacio J. General <ijgeneral.gmail.com>
Date: Wed, 16 Mar 2011 17:22:07 -0400

Dear Amber users:

I have a question about the workings of the TI implementation in Amber.
Let's say that I have a system consisting of some molecule A in water W. If
I do a TI with crgmask=':A', then the charges of A are going to be reduced.
But are they going to be reduced also for internal interactions in A? In
other words, interactions A-W are going to be reduced, but will interactions
A-A (electrostatic) also going to be reduced?


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Received on Wed Mar 16 2011 - 14:30:03 PDT
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