[gmx-users] Stretching a single peptide for PMF calculation
ohsk75 at stanford.edu
Fri Aug 20 03:34:02 CEST 2004
I would like to calculate PMF by stretching a single polypeptide molecule
in water for free energy analysis.
My idea is to put position-restraint on one atom in one end of the
polypeptide and pull the atom in the other end to a certain axis.
However, I couldn't find relevant examples on the manual.
Is this idea reasonable for Gromacs?
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