[gmx-users] Stretching a single peptide for PMF calculation

Sekwan Oh ohsk75 at stanford.edu
Fri Aug 20 03:34:02 CEST 2004

Dear gmx-users,

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?

Thank you.


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