Talk:GROMACS

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Purpose

There are plenty of resources out there about GROMACS, so this page should probably focus on the practical use of the software. Leave theory for elsewhere. General use cases should be covered.

Rdeckard (talk) 23:02, 15 June 2015 (UTC)

To do

  • Add a section about how to run a free energy simulation
  • Add a section on running an umbrella sampling simulation
  • Add how to create edit .rtp files for pdb2gmx
  • Add tip on creating polymer chains with pdb2gmx

Rdeckard (talk) 23:02, 15 June 2015 (UTC)