[gmx-users] g_mmpbsa: MM-PBSA method for GROMACS

[David van der Spoel]

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.
> ​
>
> ​Features:
>
>     - ​​
>     Include SASA, SAV and WCA
>     ​-like​
>     non-polar models
>     - It inherits threading (OpenMP) functions from APBS
>     - Simultaneously calculate
>     ​​
>     energy contribution
>     ​s​
>     of residue
>     ​s​
>     to binding
>     ​
>
>
> Details of this
> ​ tool​
> are given in the following link:
> ​
> http://rashmikumari.github.io/g_mmpbsa/​
>
> Its implementation and testing are discussed in the following publication:
> ​
> http://pubs.acs.org/doi/abs/10.1021/ci500020m​
>
> We would appreciate for suggestions
> ​ ​
> regarding
> ​ ​
> improvment of
> ​ ​
> this tool.
>
> With Regards,
> Rashmi
> ​ ​
> Kumari
> 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