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.
regards
Tanmoy
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 10 2016 - 06:30:03 PDT
