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Feature #2739

Parallel continuous tempering and enhanced sampling feature

Added by Tianqi Ma 14 days ago. Updated 7 days ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Difficulty:
uncategorized
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Description

Our group developed a parallel continuous tempering method and several enhanced sampling methods. They are implemented in Gromacs 4.6 and I wonder if these methods can be implemented into future versions of Gromacs. These methods have already been published and can produce stable results.

History

#1 Updated by Mark Abraham 7 days ago

Nice, we're glad you were able to make things work. While we love code, we are a bit wary of new features because it's a lot of time committed by you and us now, and you and us over the long term. When someone reports a bug in that feature, someone has to know what to do about it :-)

We have a written policy at https://redmine.gromacs.org/projects/gromacs/repository/revisions/master/entry/docs/dev-manual/contribute.rst, which would be good for you to have in mind. We'd love to hear more from you e.g. on the gmx-developers mailing lists, or our fortnightly developer telco. Finding a group of people enthusiastic about using the method will be key to having people be keen on the new code!

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