Jeffrey Comer

Implementing RMSD or other restraints in solvent phase

2

Currently, the yank documentation says: "The RMSD restraints must also be applied in the solvent phase of the calculation if they are on in the decoupled state, but this is...

During minimization, Yank continues using 100% of the CPU, but doesn't write any output or log entries. For example, I replaced "type: Harmonic" with "type: RMSD" in the example "p-xylene-explicit.yaml"....

I get the error `can't read "type": no such variable` whenever I try to use `topo addcrossterm`. I think `$type` should be deleted from this line of the proc `::TopoTools::addcrossterm`...