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Bug #2290

Genion fails to neutralize a box

Added by Michal H. Kolar over 1 year ago. Updated over 1 year ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
build system
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

genion -neutral gives a wrong number of positive ions. The resulting box has a charge of -3.0.

Used as:

gmx genion -s ion.tpr -o -p -pname KJ -neutral

TPR attached.

ion.tpr (20.6 MB) ion.tpr Michal H. Kolar, 11/08/2017 03:41 PM

Associated revisions

Revision c7d68ac5 (diff)
Added by Berk Hess over 1 year ago

Fix genion charge summation accuracy

genion accumulated the charge is a float, which could cause
underestimation of the net charge for highly charged systems.

Fixes #2290

Change-Id: I22db5284e492f58dcdba99785cd904042d7aab7f

History

#1 Updated by Gerrit Code Review Bot over 1 year ago

Gerrit received a related patchset '1' for Issue #2290.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2016~I22db5284e492f58dcdba99785cd904042d7aab7f
Gerrit URL: https://gerrit.gromacs.org/7169

#2 Updated by Berk Hess over 1 year ago

  • Status changed from New to Fix uploaded
  • Assignee set to Berk Hess
  • Target version set to 2016.5

Ha, that's a stupid rounding issue. Your net charge is so high that the accumulation into a float results in too much error.
Thanks for reporting this.

#3 Updated by Berk Hess over 1 year ago

  • Status changed from Fix uploaded to Resolved

#4 Updated by Erik Lindahl over 1 year ago

  • Status changed from Resolved to Closed

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