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?
Thanks,
Ignacio
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 16 2011 - 14:30:03 PDT
