Hello all
I am doing pH based conformational study.
I have prepared CPIN file there is by default protonation state is 0 for side chain
of titratable residues.During generation of this file I havent specify the
protonation state.
Should I modifify the protonation state before doing MD simulation or I can
proceed,
If is it so then why?
Whatever I got from manual that during Md simulation diffrent ptonation state is
sample out by each MC sampling step.
So should I left initial protonation state 0 or chang it.
Can anybody please explain this.
With regard
Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Wed Jun 16 2010 - 00:00:03 PDT
