[AMBER] Constant pH simulation

From: Tanmoy Paul <tanmoyp635.gmail.com>
Date: Tue, 10 May 2016 18:46:18 +0530

Dear Amber users,
                            I am trying to perform a series of constant pH
QM/MM simulations in explicit solvent at different pH. My aim is to carry
out steered MD to simulate a long range proton transfer reaction at
different pH where the excess proton hops via GLU and TYR to HIE. Now as
the reaction is carried out using SMD, I have not changed the residue name
from GLU to GL4 or HIE to HIP. Instead I have always specified 'ntcnstph'
value to be equal to nstlim. Is it the right way to do it? Please help.

AMBER mailing list
Received on Tue May 10 2016 - 06:30:03 PDT
Custom Search