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. sp...@xray.bmc.uu.se http://folding.bmc.uu.se -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
