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Bug #2407

Incorrect grompp net charge warning

Added by Berk Hess 11 months ago. Updated 11 months ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
preprocessing (pdb2gmx,grompp)
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

grompp only sums the charges over the molecule blocks in the system up to molecule type count and not to the molecule block count. So if the same molecule type appears in multiple, non consecutive, molecule blocks, the total charge sum can be incorrect when there are molecules with net charge.

Associated revisions

Revision 8289afb3 (diff)
Added by Berk Hess 11 months ago

Fix grompp net charge check

The grompp check for the net charge would ignore molecule blocks
at the end when molecule types are used in multiple, non consecutive
molecule blocks.

Fixes #2407

Change-Id: I4e7c6c609da99025174f180f9d4037ac9f9fd7fc

Revision 93ac68d4 (diff)
Added by Berk Hess 11 months ago

Fix grompp net charge check

The grompp check for the net charge would ignore molecule blocks
at the end when molecule types are used in multiple, non consecutive
molecule blocks.

Fixes #2407

Change-Id: I4e7c6c609da99025174f180f9d4037ac9f9fd7fc

History

#1 Updated by Gerrit Code Review Bot 11 months ago

Gerrit received a related patchset '1' for Issue #2407.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2018~I4e7c6c609da99025174f180f9d4037ac9f9fd7fc
Gerrit URL: https://gerrit.gromacs.org/7569

#2 Updated by Berk Hess 11 months ago

  • Status changed from In Progress to Fix uploaded

#3 Updated by Gerrit Code Review Bot 11 months ago

Gerrit received a related patchset '1' for Issue #2407.
Uploader: Mark Abraham ()
Change-Id: gromacs~release-2016~I4e7c6c609da99025174f180f9d4037ac9f9fd7fc
Gerrit URL: https://gerrit.gromacs.org/7575

#4 Updated by Berk Hess 11 months ago

  • Status changed from Fix uploaded to Resolved

#5 Updated by Berk Hess 11 months ago

#6 Updated by Mark Abraham 11 months ago

  • Status changed from Resolved to Closed

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