>From liturature it ranges around 1K for unravling proteins, and
>protein-protein dissociations range around 2-3k (kj/mol that is). For small
>molecules I have no clue. Id like to know if somone finds out ranges for any
>of these though....
Stephan Watkins
-------- Original-Nachricht --------
> Datum: Mon, 19 Mar 2012 08:48:15 +0000
> Von: Steven Neumann <s.neuman...@gmail.com>
> An: Discussion list for GROMACS users <gmx-users@gromacs.org>, jalem...@vt.edu
> Betreff: [gmx-users] Force constant - Umbrella Sampling
> Dear Gmx Users, Dear Justin,
>
> As I saw in your tutorial you used the force of 1000 kJ/mol nm2 for the
> harmonic potential. You pulled the whole chain which is quite heavy. Would
> you decrease the force constant for a small molecule (app. 500 Da) during
> the umbrella sampling (e.g. 500 kJ/mol nm2) ? Is it a guess or I should
> check calculations for e.g. 3 force constants and see the influence on the
> final binding free energy?
>
> Thank you,
>
> Steven
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