[gmx-users] Force constant - Umbrella Sampling

Steven Neumann 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?

Thank you,

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120319/6c546754/attachment.html>

More information about the gromacs.org_gmx-users mailing list