Apologies for the difficulties, and thanks for reporting this! The Open Force Field Toolkit changed its namespace when it moved to conda-forge, from `openforcefield` to `openff`. We have updated the `openmmforcefields` package README with updated instructions here: https://github.com/openmm/openmmfo...

Hi! Could you post this in the Yank GitHub issue tracker? https://github.com/choderalab/yank/issues

The corrected dev packages are now being pushed. [chodera@lilac:chodera]$ python -m simtk.testInstallation OpenMM Version: 7.3 Git Revision: bd66a7b92df724d59be3330fd23a1450982051c5 There are 4 Platforms available: 1 Reference - Successfully computed forces 2 CPU - Successfully computed forces 3 CUD...

Here's the new PR to fix: https://github.com/omnia-md/conda-dev-recipes/pull/158

I'll hopefully have this tested, merged, and new packages pushed tonight.

It appears the dev builds have been failing due to the development recipe not installing cython. From the travis build logs, https://api.travis-ci.org/v3/job/473543664/log.txt: OPENMM_LIB_PATH = /opt/conda/conda-bld/openmm_1546167745162/_b_env_placehold_placehold_placehold_placehold_placehold_placeh...

Hi!

Is support for Intel Xeon Phi planned?

TACC Stampede is now operational, and features Dell PowerEdge C8220 nodes with Xeon Phi coprocessors:

http://www.tacc.utexas.edu/resources/hpc

John

Justin,

Thanks so much for figuring this out! We were suffering from exactly this problem and couldn't make head or tail of what was going on...

Best,

John

<t>Hi Vivek,<br/> <br/> Can you package up the input files you're using here?<br/> <br/> I think I've seen this error before, and in the cases I ran into, I was trying to use the wrong format for input coordinates. Is your peptide.crd file a proper restart file, with six coordinates per line, or is ...

<t>I'll second Siddharth's request to have a list of bugs fixed in each release. One of the major issues we had with gromacs was that it was difficult to figure out which bugs were fixed in which releases, which became especially problematic when we had to determine whether the new release meant we ...

<t>Hi Kasra,<br/> <br/> What kind of experiment is your simulation meant to mimic? Is it pulling in a laser trap? By an AFM tip?<br/> <br/> If you're simulating something like pulling in a laser trap, it might make sense to create a CustomExternalForce that traps one or more atoms at one end in a fi...