AMBER Archive (2004)

Subject: AMBER: Sander TI with NTR = 1.

From: Chunhu Tan (
Date: Wed Sep 15 2004 - 18:33:47 CDT

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!

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