[gmx-users] Force constant - Umbrella Sampling
s.neumann08 at gmail.com
Mon Mar 19 09:48:15 CET 2012
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?
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