Dear Ambers:
I want to calculate the electrostatic solvation free energy of a
residual (which is position "constrained") in water. I know ibelly cannot
work with ICFE, so I use NTR=1. My question is, if I can use a large force
constant (say, 500) because I want to "frozen" the residual? If this strong
restraint will affect the result of DV/DL? If yes, how can I estimate it?
Thanks in advance!
Chunhu
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Received on Thu Sep 16 2004 - 00:53:00 PDT
