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Feature #1577

Extend flat-bottom position restraints

Added by Justin Lemkul over 5 years ago. Updated over 3 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Difficulty:
uncategorized
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Description

I received a request from another group to implement the cylindrical position restraints along x and y. The current code assumes the cylinder is aligned along z. The code changes should be fairly minimal, and this would be a useful feature as the planar geometry already allows for planes perpendicular to any axis.

Associated revisions

Revision cb466e44 (diff)
Added by Justin Lemkul about 5 years ago

Added flat-bottom cylindrical restraints in x and y.

The code previously only allowed the long axis of the cylinder
to be aligned along z. This patch allows the cylinder to be
aligned along any axis.

Old topologies and .tpr files will still work for all geometries with
g values from 2 to 5, as 2 is now just a synonym for a z-directional
cylinder. The new values are g=6 for x, g=7 for y, and g=8 for z.
The manual has been updated to reflect these changes.

Introduced a new static function that computes forces and energy for the
flat-bottom restraint.

Refs #1577

Change-Id: I40e0bd35225170e13a18ee54f6798470e697f29d

History

#1 Updated by Gerrit Code Review Bot over 5 years ago

Gerrit received a related patchset '1' for Issue #1577.
Uploader: Justin Lemkul ()
Change-Id: I40e0bd35225170e13a18ee54f6798470e697f29d
Gerrit URL: https://gerrit.gromacs.org/3894

#2 Updated by Justin Lemkul over 5 years ago

  • Status changed from New to In Progress

#3 Updated by Erik Lindahl over 4 years ago

  • Status changed from In Progress to Resolved

#4 Updated by Erik Lindahl over 4 years ago

  • Status changed from Resolved to Closed

#5 Updated by Mark Abraham over 3 years ago

  • Target version changed from 5.x to 5.1

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