AMBER Archive (2005)

Subject: AMBER: parameter meaning

From: Wei Wang (clark.weiwang_at_gmail.com)
Date: Fri Mar 18 2005 - 12:33:15 CST

I find, in file "frcmod.pol3", the following parameters for the POL3 model

NONBON
  OW 1.798 0.156
  HW 0.0 0.0

My guess is 1.798 = Rmin/2, 0.156 = -Emin, where Rmin and Emin
are defined in the following expression for the van der Waals interaction

    vdw(r) = (-Emin) ( (Rmin/r)^12 - (Rmin/r)^6 ) .

Could someone confirm this ?

Thanks.

Wei
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