[gmx-users] Parameterization of OPLS-AA force field for MoS2 simulation in GROMACS.
André Farias de Moura
moura at ufscar.br
Wed May 18 23:29:38 CEST 2016
It looks like you just have to make the proper conversion of units (eV to
kJ/mol and angstrom to nm), but Lennard-Jones seems to be a little tricky,
since the authors defined different S-S interactions for atom in the same
plane or in different planes (not an issue if you are planning single-sheet
On Wed, May 18, 2016 at 6:12 PM, Barrett Worley <bcworley at utexas.edu> wrote:
> Hello all,
> I'm trying to modify the OPLS-AA force field parameters for Mo and S atoms
> to simulate monolayer MoS2. I'm following the general procedure suggested
> here: http://chembytes.wikidot.com/grocnt
> but they use existing OPLS-AA values for atomtypes, bondtypes, etc. To my
> knowledge, there is no Mo atom in OPLS-AA standard force fields.
> I've read the Varshney paper "MD simulations of molybdenum disulphide
> (MoS2): Force-field parameterization and thermal transport behavior," and
> would like to use the parameters listed there in my force field. However,
> I'm having difficulty translating their parameters for set 9 into relevant
> GROMACS .itp parameters.
> For example, how would one translate bond coefficients K and r0 to
> bondtypes values b0 and kb? Or am I even on the right track?
> Any help on this matter would be greatly appreciated!
> Barrett Worley
> Doctoral Candidate
> Dodabalapur Group
> Dept. of Chemistry
> The University of Texas at Austin
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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
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