g-mmpbsa


Nameg-mmpbsa JSON
Version 3.0.12 PyPI version JSON
download
home_pageNone
SummaryMM/PBSA calculations for GROMACS.
upload_time2025-08-31 19:37:25
maintainerNone
docs_urlNone
authorRashmi Kumari
requires_pythonNone
licenseGNU General Public License v3 (GPLv3)
keywords molecular modeling molecular dynamics simulations computational chemistry computational biophysics mm/pbsa
VCS
bugtrack_url
requirements No requirements were recorded.
Travis-CI No Travis.
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            ### Introduction

g_mmpbsa is developed using two widely used open source software i.e. [GROMACS][GROMACS] and [APBS][APBS] and it has similar user interface like other GROMACS tools.
It is now upgraded as Python package for easy installation and usage.

g_mmpbsa contains several [sub-commands](https://g-mmpbsa.readthedocs.io/en/latest/commands/index.html) to carry out binding energy calculation using MM/PBSA method and
energetic contribution of each residue to the binding using energy decomposition scheme.

Now g_mmpbsa can be directly installed on **Linux** and **MacOS** using ``pip`` or ``pipx`` and it supports all the GROMACS versions.

#### For complete documentation, please visit [g_mmpbsa](https://g-mmpbsa.readthedocs.io/).
#### Please post problems and queries in [g_mmpbsa forum](https://groups.google.com/d/forum/g_mmpbsa).

***

#### Please always cite following two publications:

* Kumari _et al_ (2014) [g_mmpbsa - A GROMACS tool for high-throughput MM-PBSA calculations][g_mmpbsa paper]. _J. Chem. Inf. Model._ 54:1951-1962.

* Baker _et al._ (2001) [Electrostatics of nanosystems: Application to microtubules and the ribosome][apbs paper]. _Proc. Natl. Acad. Sci. USA_  98:10037-10041.

* Eisenhaber _et al._ (1995) [The double cubic lattice method: Efficient approaches to numerical integration of surface area and volume and to dot surface contouring of molecular assemblies][sasa paper] _J. Comput. Chem._ 16:273-284.

***

[OSDD]: http://www.osdd.net/
[GROMACS]: http://www.gromacs.org/
[APBS]: http://www.poissonboltzmann.org/
[forum]: https://groups.google.com/d/forum/g_mmpbsa
[g_mmpbsa paper]: http://pubs.acs.org/doi/abs/10.1021/ci500020m
[apbs paper]: http://www.pnas.org/content/98/18/10037.abstract
[gromacs paper]: http://bioinformatics.oxfordjournals.org/content/29/7/845.abstract
[sasa paper]: http://onlinelibrary.wiley.com/doi/10.1002/jcc.540160303/abstract

            

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    "description": "### Introduction\n\ng_mmpbsa is developed using two widely used open source software i.e. [GROMACS][GROMACS] and [APBS][APBS] and it has similar user interface like other GROMACS tools.\nIt is now upgraded as Python package for easy installation and usage.\n\ng_mmpbsa contains several [sub-commands](https://g-mmpbsa.readthedocs.io/en/latest/commands/index.html) to carry out binding energy calculation using MM/PBSA method and\nenergetic contribution of each residue to the binding using energy decomposition scheme.\n\nNow g_mmpbsa can be directly installed on **Linux** and **MacOS** using ``pip`` or ``pipx`` and it supports all the GROMACS versions.\n\n#### For complete documentation, please visit [g_mmpbsa](https://g-mmpbsa.readthedocs.io/).\n#### Please post problems and queries in [g_mmpbsa forum](https://groups.google.com/d/forum/g_mmpbsa).\n\n***\n\n#### Please always cite following two publications:\n\n* Kumari _et al_ (2014) [g_mmpbsa - A GROMACS tool for high-throughput MM-PBSA calculations][g_mmpbsa paper]. _J. Chem. Inf. Model._ 54:1951-1962.\n\n* Baker _et al._ (2001) [Electrostatics of nanosystems: Application to microtubules and the ribosome][apbs paper]. _Proc. Natl. Acad. Sci. USA_  98:10037-10041.\n\n* Eisenhaber _et al._ (1995) [The double cubic lattice method: Efficient approaches to numerical integration of surface area and volume and to dot surface contouring of molecular assemblies][sasa paper] _J. Comput. Chem._ 16:273-284.\n\n***\n\n[OSDD]: http://www.osdd.net/\n[GROMACS]: http://www.gromacs.org/\n[APBS]: http://www.poissonboltzmann.org/\n[forum]: https://groups.google.com/d/forum/g_mmpbsa\n[g_mmpbsa paper]: http://pubs.acs.org/doi/abs/10.1021/ci500020m\n[apbs paper]: http://www.pnas.org/content/98/18/10037.abstract\n[gromacs paper]: http://bioinformatics.oxfordjournals.org/content/29/7/845.abstract\n[sasa paper]: http://onlinelibrary.wiley.com/doi/10.1002/jcc.540160303/abstract\n",
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