Difference between revisions of "Gromacs"

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==Required Modules==
 
==Required Modules==
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You must load the appropriate modules in your submission script.
 
===Serial===
 
===Serial===
 
* intel
 
* intel

Revision as of 17:09, 13 September 2012

Description

Gromacs website  

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.

Required Modules

You must load the appropriate modules in your submission script.

Serial

  • intel
  • {{#lowercase:Gromacs}}

Parallel (MPI)

  • intel
  • openmpi
  • {{#lowercase:Gromacs}}

System Variables

  • HPC_GROMACS_DIR - installation directory
  • HPC_GROMACS_BIN - executable directory
  • HPC_GROMACS_INC - header file directory
  • HPC_GROMACS_LIB - library directory