OpenMM 7.4
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Peter Eastman
- Posts: 2556
- Joined: Thu Aug 09, 2007 1:25 pm
OpenMM 7.4
Version 7.4 is now released. Enjoy!
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Samuel Lotz
- Posts: 23
- Joined: Mon Jan 18, 2016 11:39 am
Re: OpenMM 7.4
First of all, thanks for the improvements in this release they will be very important to applications like weighted ensemble where we have to start a lot of new simulations and build up these objects from scratch.
In the release notes you mention that creating new contexts in some special cases can be a lot faster. What are these cases? I want to try and take advantage of this.
For reference here is the code where I am doing this: https://github.com/ADicksonLab/wepy/blo ... mm.py#L209
In the release notes you mention that creating new contexts in some special cases can be a lot faster. What are these cases? I want to try and take advantage of this.
For reference here is the code where I am doing this: https://github.com/ADicksonLab/wepy/blo ... mm.py#L209
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Peter Eastman
- Posts: 2556
- Joined: Thu Aug 09, 2007 1:25 pm
Re: OpenMM 7.4
The most important case is systems that have lots of coupled constraints. Previously it was building the constraint matrix in an inefficient way, and now it does it much faster.
There's nothing you need to do to take advantage of it. If your code was affected, it will now run faster than before.
There's nothing you need to do to take advantage of it. If your code was affected, it will now run faster than before.