GitLab

CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them

Fixed bug in CustomGBForce

Created CustomCVForce

Fixed compilation error on travis

Optimized computing long range correction for CustomNonbondedForce

Improved performance of computing sums with CustomIntegrator

Fix a typo that was preventing an error from being raised

Pin sphinx to 1.5.6 because 1.6.x breaks things

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