GitLab

CustomIntegrator avoids unnecessary force/energy computations

[WIP] Fix failures on appveyor

Flexible constraints

Bug fix to custom integrator

There are times when it is helpful to have the energy terms actually
added to the System even if that degree of freedom is constrained. Other
parsers (notably the Amber parsers) already support this keyword, so add
that support to ForceField as well

This also replaces some string-based element detection algorithms with
whatever the PDB parser does (by comparing directly to atom.element)

PDBxFile records bonds

CustomIntegrator can use tabulated functions

Preliminary support for Volta GPUs

Minor updates to packaging scripts

Fixed bug in CustomManyParticleForce.

Fixed error in create3DNaturalSpline()

Make the nonpolar part of GBSA available via an argument to createSystem for both Amber and CHARMM files.

New code for impropers assignments

createSystem for both Amber and CHARMM files.

take everything out to a function, RBTorsion and CustomTorsion now use ordering=charmm as their default

Added option for CPU PME to be deterministic