Re: FEP on charged residue mutation

From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Sat Nov 22 2008 - 11:57:11 CST

Hi Sebastian,

> I am just interested in a final structure, not any exact free energy values.

Oh, then you might not need FEP at all... did you try just setting up
the mutant (carefully) and simulating it right away? In any case, you
don't need a thermodynamic cycle.

Jerome

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