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...") |
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| − | == | + | ==Environment Modules== |
| − | + | Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application. | |
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==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 |
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{{#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.|}} | ||
Latest revision as of 16:38, 10 June 2022
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.
Environment Modules
Run module spider msmbuilder to find out what environment modules are available for this application.
System Variables
- HPC_MSMBUILDER_DIR - installation directory
- HPC_MSMBUILDER_BIN - executable binary directory
- HPC_MSMBUILDER_LIB - library directory