[gmx-users] Bromide ions in gromos forcefield

sulatha M. S mssulatha at gmail.com
Mon May 30 12:58:12 CEST 2011


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,

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