foyer

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More examples (including all-atom and coarse-grained FFs)

3

summeraz

ctk3b

E.g. I have a working gromacs system, how do I get into using this

ctk3b

Methods to assign charge during or after atomtyping

8

The workflow we've been using with OPLS doesn't work for most forcefields. In Amber, for example, non-bonded VdW and bonded interactions are specified through atomtyping but partial charges are assigned...

mattwthompson

Atomtyping benchmarks

1

To better understand how atomtyping can be sped up, we should create some benchmarks. Some variables that would be worth exploring * System size: scaling from a few hundred or...

mattwthompson

To aid in setting up SMARTS for force fields, it would be useful to have a function that will take a molecule and spit out the local environment of an...

chrisiacovella

Apply multiple force fields simultaneously

1

Often when dealing with interesting physical systems, there are multiple heterogeneous components and it is necessary to apply different force fields to portions of a system. I've done this a...

mattwthompson

Based on the current workflow, converting an mbuild Compound and foyer Forcefield to an OpenMM System does not distinguish HarmonicBondForce with AmoebaUreyBradleyForce (the openmm system lumps 1-3 bonds and 1-2...

ahy3nz

CustomTorsionForce Elements in FFXML

1

The Charmm forcefield includes elements for improper dihedrals (which are supported in OpenMM and ParmEd). Foyer needs to accept CustomTorsionForce elements also

ahy3nz

It looks like some people are doing thing that are partially consistent with the objectives here. https://openkim.org/ This can be filed away to the list of things that would almost...

mattwthompson