OpenMM 7.4.1 release candidate

[Peter Eastman]

A release candidate of OpenMM 7.4.1 is now available. You can install it with the command

Code: Select all

conda install -c omnia/label/rc -c conda-forge openmm

This is a bug fix release, so no new features. It includes the following changes (numbers are pull requests from github):

#2397: Use correct parameters for nucleic acids with GBn2
#2400: Barostats use checkpointed random number generator
#2411: Add ability to enforce units on input arguments
#2413: Make sure correct CUDA context is current
#2416 and #2418: Fixed error building neighbor list with triclinic box
#2421: Added hartree unit
#2423: Fixes writing PDBx/mmCIF files with blank residue insertion codes.
#2425: Fixes addMembrane for large(r) systems
#2429: Fixed range error when adding lone pairs from PSF file
#2437: Added L-BFGS to licenses file
#2440: Fixes _addIons behavior for membrane systems.
#2441 and #2445: Do not register OpenCL platform if no implementations are available

If no serious problems are found in the next week or so, we'll promote this to the official release.

[Omar Abuyaman]

thanks for the effort, dose this version will compile against cuda 10.2?

[Peter Eastman]

We don't have a precompiled version for CUDA 10.2, but if you compile it yourself it ought to work.