GitLab

Workaround to support GTX 980

Fixed bug in Quantity.sum()

Removed some unnecessary library references that caused problems for conda on OS X

GBSAOBCForce allows the surface area energy to be changed

Optimizations to AMOEBA

Further optimizations to NonbondedForce

Deleted obsolete files

Compute PME on a separate stream

Created CPU implementation of CustomGBForce

[WIP] Add functions to Quantity to compute the max, min, standard deviation and average of a Quantity, returning a Quantity.

it.  Not only that, I got this FutureWarning:

/opt/local/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/simtk/unit/quantity.py:170:
FutureWarning: comparison to `None` will result in an elementwise object comparison in the future.
  if value == None:

sqrt of the variance), and average, returning a Quantity with the proper units.

This should be reasonably efficient, as it takes advantage of numpy-accelerated
methods if they're present.

Created MonteCarloMembraneBarostat

[WIP] Use CUDA 6.5 in vagrant VM