Re: [gmx-users] protein constrained, ligand ot constrained

hi Luca, I dont quite understand your point. The benefit of constraints is that they allow you to use a larger timestep of, say, 2 fs instead of 1 fs or so. But if you dont constrain your ligand, you have to use a small timestep anyway, so there is no reason to constrain the protein then. BTW: acco

[gmx-users] protein constrained, ligand ot constrained

Dear all, I would like to set up a simulation of a protein-ligand system with the protein left bond-constrained using LINCS algorithm and the ligand left unconstrained, i.e. in order to check the effect of some variations of force constants that I have computed on the protein-ligand interactions. D