----- Original Message ----- From: Amir Marcovitz <[email protected]> Date: Tuesday, July 6, 2010 17:27 Subject: [gmx-users] Units of the Amber99 parameters To: Discussion list for GROMACS users <[email protected]>
> Hi All, > > sorry for the naive question, but perhaps someone can tell me what are the > units of the VDW parameters (i.e., Sigma and Epsilon of the Lennard-Jones > potential) in Amber force-field? > (I'm not sure if its kjoul/mol or kcal/mol) GROMACS uses kJ/mol (per chapter 1 or 2 of manual) just about everywhere, including the forcefield files. You can verify this by comparing some numerical values from the Amber 99 paper with the contents of the files (hint, hint) Mark
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