AMBER Archive (2004)

Subject: AMBER: PB in mm-pbsa

From: Sue Heavner (sheavner_at_hsc.wvu.edu)
Date: Sat Feb 28 2004 - 10:30:05 CST


Dear Amber Users,
I am using delphi through mm-pbsa to perform free energy calculations.
Can anyone tell me how to setup the mm-pbsa.in file so that the PB
calculations are performed with the non-linear eqn. to include salt
effects? I see it used in the literature (JACS, Vol. 120. No. 37, 1998
pp 9402-9409; J Biomol. Struct. Dyn., Vol. 16. No. 2, 1998 pp 265-280)
this way.
Thanks in advance for your help.
Sue Heavner
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