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

On 12/19/12 5:29 AM, Oliver Kuhn wrote: 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 b

[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