[gmx-developers] Free Energy Calculations

Michal Hanus 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,

Michal Hanus

More information about the gromacs.org_gmx-developers mailing list