AMBER Archive (2005)

Subject: AMBER: TI with electrostatic decoupling at sander

From: yipinl_at_umich.edu
Date: Mon Jan 24 2005 - 23:15:43 CST

Hi, Dear All,
I have a question about sander. Can sander at Amber8/7 do the TI free energy
calcualtion with electrostatic decoupling? If yes, how can I turn on the
electrostatic decoupling? In gibbs, the ielper flag can control the
electrostatic decoupling. But in the Amber manual I did not find any parameter
for turning on the electrostatic decoupling at sander.
Thank you very much!
Yipin
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