[gmx-users] Mutation-induced binding affinity change using BAR

Hi Gromacs People, we want to do a BAR calculation to calculate the binding affinity change induced by a mutation. That means: - We want to transform a residue from aminoacid1 (aa1) to aminoacid2 (aa2) in a single-transformation approach (transforming both vdw and coulomb at the same time) lambda

[gmx-users] different result for entropy with normal mode analysis and schlitter-approximation

is. If anybody has experience with this phenomenon, any help is appreciated. Thanx in advance Oliver Kuhn ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www