[gmx-users] Umbrella Sampling result

[Alexander Law]

Dear gmx-users

Is it possible to produce a valid dissociation constant value from gibbs free energy value produced from umbrella sampling?

The equation is given at the bottom of the this wikipedia page:

http://en.wikipedia.org/wiki/Binding_constant

Is the concentration term vital since the ligand and the protein at a 1:1 mol ratio?

This email may be confidential and subject to legal privilege, it may
not reflect the views of the University of Canterbury, and it is not
guaranteed to be virus free. If you are not an intended recipient,
please notify the sender immediately and erase all copies of the message
and any attachments.

Please refer to http://www.canterbury.ac.nz/emaildisclaimer for more
information.