1,
state_global,
*top_global,
- ir,
+ *ir,
imdSession,
pull_work,
&ems->s,
state_change_natoms(&ems->s, ems->s.natoms);
mdAlgorithmsSetupAtomData(
- cr, ir, *top_global, top, fr, &ems->f, mdAtoms, constr, vsite, shellfc ? *shellfc : nullptr);
+ cr, *ir, *top_global, top, fr, &ems->f, mdAtoms, constr, vsite, shellfc ? *shellfc : nullptr);
}
update_mdatoms(mdAtoms->mdatoms(), ems->s.lambda[FreeEnergyPerturbationCouplingType::Mass]);
1,
nullptr,
*top_global,
- ir,
+ *ir,
imdSession,
pull_work,
&ems->s,