[gmx-developers] Free Energy Calculations
hanusm at indy.jh-inst.cas.cz
Fri Jan 4 17:56:55 CET 2002
Hallo Gromacs developers,
I'm a novice "Gromacs hacker", i.e. I decided to make some slight
improvements in free energy stuff (FEP, TI & 'maybe sometimes' Dynamic
Windows) to get more accurate results in FE calculations, but I'm little
bit confused by all the headers, headers in headers, inner loops etc.
Simply - Gromacs source is pretty complicated for me.
Would anybody help? Could authors of Slow Growth implementation make me a
short suggestion how to do this job?
Thank you in advance,
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