Project

General

Profile

Bug #3075

Frozen atoms are moving

Added by Semen Yesylevskyy 3 months ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

This bug is mysterious for me because I can't isolate it in a minimal system, so I apologize for complex and messy example - I just can't reproduce it without whole production system.

Here DU particles are frozen dummy "anchors", which do not interact with anything else except one bonded SW atom. The group DU is frozen but the atoms still move slowly (see attached output from `gmx traj`). The distance between two layers of these dummies is decreasing with time which is disastrous for my setup. Expected behavior is fixed positions of all frozen particles regardless of any box changes.

Tested with gromacs 2019.2 and the reasonably fresh git version.

coord.xvg (3.76 MB) coord.xvg Semen Yesylevskyy, 09/04/2019 07:56 PM
bug.zip (9.43 MB) bug.zip Semen Yesylevskyy, 09/04/2019 07:56 PM

Also available in: Atom PDF