[gmx-users] g_mmpbsa: MM-PBSA method for GROMACS
David van der Spoel
spoel at xray.bmc.uu.se
Mon Jun 9 22:38:18 CEST 2014
On 2014-06-09 21:17, Rashmi wrote:
> Dear GROMACS users,
> We have developed a new tool,
> *g_mmpbsa* for GROMACS to carry out the MM-PBSA calculations. It uses
> APBS libraries for the Poisson-Boltzmann calculations.
> Include SASA, SAV and WCA
> non-polar models
> - It inherits threading (OpenMP) functions from APBS
> - Simultaneously calculate
> energy contribution
> of residue
> to binding
> Details of this
> are given in the following link:
> Its implementation and testing are discussed in the following publication:
> We would appreciate for suggestions
> improvment of
> this tool.
> With Regards,
> School of Computational and Integrative Sciences,
> Jawaharlal Nehru University,
> New Delhi
> 110067, India.
Why not upload a patch to http://gerrit.gromacs.org ?
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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