Hello all
I am doing constant pH simulation using amber10.
I have minimized it using restriant on all hydrogen and generated restrt file.
Now I have to euqilibrat it with heating 0 - 300K.
Should I use restraint at this time if yes then what I should consider for it ?
Should I make restrt and cprestrt file during equilibration?
As cprestrt contains protonation state definitions, final protonation states
for restart (same format as cpin).
Anybody please suggest me.
With regard
Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Sat Jun 19 2010 - 01:00:03 PDT
