[gmx-users] retraining multiple protein ligand interactions using pull-code

[Saravanan]

Hello everyone,

I am new to using gromacs. I am currently studying an enzyme catalysing a
transfer reaction. there are two substrates and I want to restraint
specific interactions between different parts of the ligands and the
protein. As I understand so far from reading various discussions in the
group, restraining such interactions is possible through pull code, But we
can assign only one pull group0, I am wondering if there is better way to
restraint multiple interactions between multiple molecules in a single
simulation. If not through pull-code, what will be the best way to ensure
many specific intermolecular restraints?

thank you very much in advance.

regards,
Saravanan