Forgive me, I'm trying to make certain I understand the usage of a global parameter. Coming from Gromacs, I'm not intuitively familiar with how these are accessible. I know this is going to be a stupid question and I apologize. If I create a global parameter in the definition of an external force, d...

Greetings, I'm an open-mm rookie and I have another question. The system I'm attempting to run is a liquid crystal simulation. The beginning of the simulation requires position restraints on the molecules and restraints on the molecular orientation while the simulation comes to equilibrium. From the...

Forgive me, one additional question I have here. In Gromacs, it's possible to designate any charge freely to an atom in the topology regardless of the underlying nonbonding type. If I were to use nonBondedForce, it seems like I'm restrained to using either the type or the class of the atom as listed...

Ok, this makes sense. I will be using a GPU, so I'll try without doing anything special to see how it works to start with.

Thanks for your help!
Greg

Ok, thank you! This helps a lot. I have one additional question about the customNonbondedForce objects. If I'm specifying atom directives in the rule for each individual atom, it looks like I need to include my combining rule directly into the form of the potential. The Buckingham potential that I'm...

Greetings, I'm an OpenMM rookie and this looks like one of the best places I've found to ask questions about it. I was hoping to make a custom nonbonded force field involving Buckingham potentials and there are a couple things from the documentation that I don't understand. The regular nonbondedforc...