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

Rashmi rashkush at gmail.com
Mon Jun 9 21:41:53 CEST 2014

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
​ tool​
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.

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