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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===Serial===
 
===Serial===
 
*{{#var:app}}
 
*{{#var:app}}
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*python
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*hdf5
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==System Variables==
 
==System Variables==
* HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory
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* HPC_{{uc:{{#var:app}}}}_DIR - installation directory
<!--Additional-->
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* HPC_{{uc:{{#var:app}}}}_BIN - executable binary directory
{{#if: {{#var: exe}}|==Additional Information==
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* HPC_{{uc:{{#var:app}}}}_LIB - library directory
To run the graphical interface of molden, please connect to an [[GUI_Programs|interactive node]].
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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.|}}
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WRITE CITATION HERE
 
WRITE CITATION HERE
 
|}}
 
|}}
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=Validation=
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* Validated 4/5/2018

Latest revision as of 21:21, 6 December 2019

Description

msmbuilder website  

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

modules documentation

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