[gmx-users] how to modify the shake algorithm

Yuan Hu neofloat at gmail.com
Tue Jan 14 20:06:28 CET 2014

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,


More information about the gromacs.org_gmx-users mailing list