Difference between revisions of "DOT"

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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
* HPC_{{#uppercase:{{#var:app}}}}_BIN - Executable directory
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* HPC_{{uc:{{#var:app}}}}_BIN - Executable directory
* HPC_{{#uppercase:{{#var:app}}}}_DOC - Documentation directory
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* HPC_{{uc:{{#var:app}}}}_DOC - Documentation directory
 
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=Validation=
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* Validated 4/5/2018

Latest revision as of 21:20, 6 December 2019

Description

DOT website  

DOT is a software package for docking macromolecules, including proteins, DNA, and RNA. DOT performs a systematic, rigid-body search of one molecule translated and rotated about a second molecule. The intermolecular energies for all configurations generated by this search are calculated as the sum of electrostatic and van der Waals energies. These energy terms are evaluated as correlation functions, which are computed efficiently with Fast Fourier Transforms. In a typical run, energies for about 108 billion configurations of two molecules can be calculated in a few hours on a few desktop workstations working in parallel.

Required Modules

Serial

  • DOT

System Variables

  • HPC_DOT_DIR - Installation directory
  • HPC_DOT_BIN - Executable directory
  • HPC_DOT_DOC - Documentation directory





Validation

  • Validated 4/5/2018