Opened 4 years ago

Closed 4 years ago

#6518 closed enhancement (fixed)

Update OpenMM from version 7.6.0 to 7.7.0

Reported by: Tom Goddard Owned by: Tom Goddard
Priority: moderate Milestone:
Component: Third Party Version:
Keywords: Cc: Tristan Croll, Zach Pearson
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

Want to update OpenMM because the latest version 7.7.0 has a Mac ARM64 build on conda-forge that we can use with our native Mac ARM64 ChimeraX build.

Change History (3)

comment:1 by Tom Goddard, 4 years ago

I updated and tested OpenMM 7.7.0 on Mac ARM64 and Intel and Linux. Tristan Croll provided the OpenMM 7.7.0 build from Python 3.9, CUDA 11.2 using devtoolset-9 for compatibility with the ChimeraX build compilers. The conda-forge OpenMM uses a different C++ compiler making it difficult for Tristan to link against in ISOLDE. With this build he can use one C++ compiler to link to ChimeraX atomic C++ library and openmm.

Still need to update Windows to OpenMM 7.7.0.

comment:2 by Tom Goddard, 4 years ago

Updated OpenMM to 7.7.0 on Windows.

comment:3 by Tom Goddard, 4 years ago

Resolution: → fixed
Status: assigned → closed

Update to 7.7.0 complete. Tested on all platforms with tug mouse mode using PDB 1mtx.

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