MSMBuilder
Revision as of 21:21, 6 December 2019 by Moskalenko (talk | contribs) (Text replacement - "#uppercase" to "uc")
Description
MSMBuilder is an open source software package for automating the construction and analysis of Markov state models (MSMs). It is primarily written in the python programming language with C extensions for the most time consuming routines. MSMs are a powerful means of modeling the structure and dynamics of molecular systems, like proteins.
Required Modules
Serial
- msmbuilder
- python
- hdf5
System Variables
- HPC_MSMBUILDER_DIR - installation directory
- HPC_MSMBUILDER_BIN - executable binary directory
- HPC_MSMBUILDER_LIB - library directory
Validation
- Validated 4/5/2018