[gmx-users] Constraints in the villin system

[Mario Fernández Pendás]

Dear all,

I am interested in simulations with the villin system using the constraint
algorithm SHAKE.
>From the physical point of view, does it make any sense to perform a
simulation only with the hydrogen atoms constrained?

Otherwise, when I try to constraint all the atoms using PBC and domain
decomposition, the LINCS algorithm is suggested and I am still interested
in using SHAKE.

Thank you very much.

Cheers,
Mario