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The PMFLib code is written in Fortran and C/C++ and is split into several git repositories hosted on GitHub. PMFLib itself contains a limited molecular dynamics engine, which requires external application providing potential energy and its gradient. Therefore, this engine is only suitable for testing. For production MD simulations, it is necessary to employ PMFLib integrated into another MD engine. Currently, sander and pmemd from [https://ambermd.org AMBER] are supported. | The PMFLib code is written in Fortran and C/C++ and is split into several git repositories hosted on GitHub. PMFLib itself contains a limited molecular dynamics engine, which requires external application providing potential energy and its gradient. Therefore, this engine is only suitable for testing. For production MD simulations, it is necessary to employ PMFLib integrated into another MD engine. Currently, sander and pmemd from [https://ambermd.org AMBER] are supported. | ||
Revision as of 13:17, 21 July 2021
Navigation: Documentation / Installation
The PMFLib code is written in Fortran and C/C++ and is split into several git repositories hosted on GitHub. PMFLib itself contains a limited molecular dynamics engine, which requires external application providing potential energy and its gradient. Therefore, this engine is only suitable for testing. For production MD simulations, it is necessary to employ PMFLib integrated into another MD engine. Currently, sander and pmemd from AMBER are supported.
PMFLib
- pmflib - pmflib main library and utilities
- pmflib-build - infrastructure for building of PMFLib
sander-pmf
- sander-pmf - sander with PMFLib
- sander-pmf-build - infrastructure for building of sander-pmf
pmemd-pmf
The pmemd is not open source code, thus upon a request, we provide patches for connection with PMFLib.