Hello all,
I want to go for MD simulation of a protein at pH 3.0. I went through the
tutorial and it says to change some residue names but I do not understand
how to decide which are my titrable groups needed to be edited and which to
be not. Further the method cphmd uses implicit solvent method. Is there any
option for running MD simulation at pH 3.0 with explicit solvent model ?
Any help will be appreciated.
Thanks.
Rakesh Srivastava
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
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Received on Fri Feb 16 2018 - 04:30:05 PST
