GitLab

CHARMM36 supports disulfide bonds

Fixed reference to self.force when using a switch function for LJ

Fixed error in determining protein size when building membrane

Use g++ instead of clang and fix PythonInstall

This reverts commit cfb0d18d.

This reverts commit 7c0d5aa3.

Fall back to nosetests on Mac

So easy_install pip, then pip install pytest

clang is tested everywhere else, and it's not as routinely up-to-date on
my Jenkins machine.

PythonInstall failed on Linux machines where the build/install
directories had paths with spaces in them.

Fixed CUDA error when working with multiple contexts

Optimizations to updateParametersInContext()

Fixed error in SWIG wrapper for CustomIntegrator.addTabulatedFunction()

Bug fix

Optimized initializing interaction groups

CustomNonbondedForce with interaction groups uses neighbor lists

Fixed uninitialized memory

Merge changes from 7.2.1 into master branch

handles virtual_sites2 and nbfix in gromacs topology

- Test system is translated to the origin
- Energy is computed again after updating Gromacs input to reflect no-cutoff option (rcoulomb = rlist = rvdw = 0.0)