Re: [gmx-users] how to modify the shake algorithm

I'd imagine using constraint type 2 between suitable virtual sites would be a much better approach. Not sure it actually works, though! Mark On Tue, Jan 14, 2014 at 8:01 PM, Yuan Hu wrote: > Dear Gromacs user/developer, > > > I want to modify the Shake program in gromacs 4.x to constrain the

[gmx-users] how to modify the shake algorithm

Dear Gromacs user/developer, I want to modify the Shake program in gromacs 4.x to constrain the reaction coordinate to a fixed value, and then get the corresponding constrain force applied. Does anyone could help me about which file i need modify, and how to modify it? Any help will be appre