Atoms displacement constraint with SHAKE

Hi all,

I have two different sets of atoms one including bonds and angles with SHAKE but the other atoms do not have bonds and I cant apply minimization to these nonbonded atoms because minimization is not used with SHAKE. I read the doc and the mail list, also ‘fix shake % energy minimizations ‘ post, but I couldnt find the exact answer. Can I apply minimization to a specific group of atoms(ones without SHAKE) just to make them not to move far away on the equilibration. This explosion happens only for nonbonded atoms, it is OK with the ones with SHAKE.

Tolga AKINER, BSc.

Bogazici University

Mechanical Engineering Department