[gmx-users] LJ parameters formula in OPLS-AA
Alexandre Suman de Araujo
asaraujo at if.sc.usp.br
Fri Sep 26 20:41:01 CEST 2003
Hi Gmxers!!!!
I'm looking for some LJ parameters for Pb and I was looking to the
ffgmxnb.itp and ffoplsaanb.itp and I saw that for the same atom type (Ca
for example), the parameters are different in both files.
My question is: The expressions:
C6 = 4*Epsilon*Sigma^6
C12 = 4*Epsilon*Sigma^12
Is the same for ffgmx and ffoplsaa???? Or to oplsaa the convention is
another????
Thank's a lot!!!
[]'s
--
Alexandre Suman de Araujo
asaraujo at if.sc.usp.br
UIN: 6194055
IFSC - USP - São Carlos - Brasil
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