Difference between revisions of "MSMBuilder"
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(Created page with "__NOTOC__ __NOEDITSECTION__ Category:SoftwareCategory:Molecular Dynamics {|<!--Main settings - REQUIRED--> |{{#vardefine:app|msmbuilder}} |{{#vardefine:url|https://sim...") |
Moskalenko (talk | contribs) m (Text replacement - "#uppercase" to "uc") |
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===Serial=== | ===Serial=== | ||
*{{#var:app}} | *{{#var:app}} | ||
| + | *python | ||
| + | *hdf5 | ||
| + | |||
==System Variables== | ==System Variables== | ||
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory |
| − | + | * HPC_{{uc:{{#var:app}}}}_BIN - executable binary directory | |
| − | {{ | + | * HPC_{{uc:{{#var:app}}}}_LIB - library directory |
| − | + | ||
| − | |||
{{#if: {{#var: conf}}|==Configuration== | {{#if: {{#var: conf}}|==Configuration== | ||
See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details.|}} | See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details.|}} | ||
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WRITE CITATION HERE | WRITE CITATION HERE | ||
|}} | |}} | ||
| + | =Validation= | ||
| + | * Validated 4/5/2018 | ||
Revision as of 21:21, 6 December 2019
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