[AMBER] Sander and Thermodynamic integration and softcore

From: Khabiri, Morteza <khabiri.med.umich.edu>
Date: Thu, 25 Oct 2018 19:07:24 +0000


Currently, I am trying to use thermodynamic integration in the sander, however, I would like to start my confirmation with different charge and vdw parameter as in the forcefield. Imagine I want to go from state A to state B using softcor potential. So I would like to start state A (at lambda zero) with the half of the charge of stateB or lambda=1.

Is there any idea how can I start from some desire values for vdw/charges/.. with soft core and end with real values?


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Received on Thu Oct 25 2018 - 12:30:04 PDT
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