[gmx-users] Bromide ions in gromos forcefield

David van der Spoel spoel at xray.bmc.uu.se
Mon May 30 14:29:57 CEST 2011

On 2011-05-30 12.58, sulatha M. S wrote:
> Hi,
> I plan to simulate a aqueous surfactant system with Bromide ions using
> the GROMOS 45a3 force field. As I understand Bromide ion has not been
> parametrized in GROMOS. I came across a paper by David van der Spoel, on
> "Encapsulation of Myoglobin in a Cetyl Trimethylammonium Bromide Micelle
> ..."  using GROMOS 43a1 forcefield". Please direct me from where I can
> get these parameters or how to calculate the LJ parameters for the
> bromide ion to be used in GROMOS 45a3.
> Thanks for any help,
> Sulatha
We used the parameters from OPLS:

c6  = 1.47174e-2
c12 = 1.43804e-4

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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