[gmx-users] force field for argon
ddubov at ngs.ru
Thu Oct 20 11:11:40 CEST 2011
Inspecting gromacs' OPLSAA files, I find here two atom types for argon. File ffoplsaa.atp includes:
opls_097 39.94800 ; Argon from Verlet & Weis Mol.Phys.,24,1013 (1972)
Ar 39.948 ; Argon
LJ parameters are (file ffoplsaanb.itp):
[ atomtypes ]
; name bond_type mass charge ptype sigma epsilon
opls_097 Ar 18 39.94800 0.000 A 3.40100e-01 9.78638e-01 ; SIG
Ar Ar 18 39.94800 0.000 A 3.41000e-01 2.74580e-02
The first set looks somewhat like the real Ar--Ar pair potential.
A short comment before the second set says:
; These ion atomtypes are NOT part of OPLS, but since they are
; needed for some proteins or tutorial Argon simulations we have added them.
But its well depth is extremely low! What simulations is this set intended for?
Dmitri mailto:ddubov at ngs.ru
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