[gmx-users] Bromide ions in gromos forcefield

Diana Lousa dlousa at itqb.unl.pt
Mon May 30 13:47:51 CEST 2011


Here is a paper that may be useful:


Computation of methodology-independent single-ion solvation properties from
molecular simulations. III. Correction terms for the solvation free
energies, enthalpies, entropies, heat capacities, volumes,
compressibilities, and expansivities of solvated ionsMaria M. Reif and Philippe
H. Hünenberger
 J. Chem. Phys. *134*, 144103 (2011); doi:10.1063/1.3567020 **


On Mon, May 30, 2011 at 11:58 AM, sulatha M. S <mssulatha at gmail.com> 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
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Diana Lousa
PhD student
Protein Modeling Laboratory
Oeiras, Portugal
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