[gmx-users] where do Zinc parameters come from ?
CROUZY Serge 119222
serge.crouzy at cea.fr
Mon Dec 19 12:05:04 CET 2016
Can anyone tell me where the LJ parameters for Zn2+ come from in the Gromacs gromos54a7.ff force field ?
(Literature reference for instance)
;name at.num mass charge ptype c6 c12
ZN2+ 30 0.000 0.000 A 0.0004182025 9.4400656e-09
I'm actually looking for parameters for Fe2+ which I could try to derive using the same approach
(I know these nonbonded parameters will remain a poor approximation of the mertal behavior but I'm only interested in keeping the metal site "geometrically sound")
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