[gmx-users] how to modify the shake algorithm
mark.j.abraham at gmail.com
Wed Jan 15 00:00:57 CET 2014
I'd imagine using constraint type 2 between suitable virtual sites would be
a much better approach. Not sure it actually works, though!
On Tue, Jan 14, 2014 at 8:01 PM, Yuan Hu <neofloat at gmail.com> wrote:
> 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 appreciated. Thanks.
> yours sincerely,
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