[gmx-users] (no subject)
helstreak at hotmail.com
Sun Oct 24 18:52:36 CEST 2010
> Maybe I don't fully understand your objective, but if you're just interested in
> secondary structure stability as a function of distance between two species, a
> slow steered MD run could accomplish that; you don't need umbrella sampling. If
> you're trying to get free energies associated with different configurations,
> however, then getting the PMF is a suitable method.
I'd like to be able to have a single peptide with the N-terminus anchored and pull the C-terminus with constant
velocity so that a force vs displacement plot could be generated.
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