Difference between revisions of "MSMBuilder"
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Revision as of 17:30, 5 April 2018
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_{{#uppercase:msmbuilder}}_DIR - installation directory
- HPC_{{#uppercase:msmbuilder}}_BIN - executable binary directory
- HPC_{{#uppercase:msmbuilder}}_LIB - library directory
Validation
- Validated 4/5/2018