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

[Rashmi]

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.