[gmx-users] deltaG from US of 3 molecules

Steven Neumann s.neumann08 at gmail.com
Fri Feb 15 11:38:13 CET 2013

Dear Gmx Users,

I am calculating the binding free energy of my molecule (which is
actually made of 3 smaller). Hence, I  run 3 different US protocls
according to Justin's tutorial for each part separately.

Based on experiment I make an assumption that they do not bind to each other.

>From the thermodynamic point of view, will the overall deltaG of my
molecule (made of 3 parts) = deltaG1+deltaG2+deltaG3 so
dPMF1+dPMF2+dPMF3 from US? Exepriment provide me with overall deltaG.
The sum of 3 of them from MD gives me exactly the same value. Is that


More information about the gromacs.org_gmx-users mailing list