[AMBER] On the ussage of the langevens thermostat with the gb models

From: James Starlight <jmsstarlight.gmail.com>
Date: Sat, 26 Jul 2014 11:03:20 +0400

Dear Amber users!

I wounder some detailes regarding the ussage of the Langeve\in's (ntt=3)
thermostat in case when I simulate solvent implicitly (in my case with gb=8
model). As I know initially Langevin's dynamics was the method for
simulation of the implicit solvent (by modelling of collisions with the
virtual particles) which can be used as the thermostat in cases when system
is modelled with explicit solvent. Should I provide in input file higher
values for gamma_ln in case of the application of the gb models or
alternatively use another thermostat like Nose-Hover method?

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Received on Sat Jul 26 2014 - 00:30:02 PDT
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