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.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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