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Bug #279

editconf periodic box center issue

Added by John Kerrigan almost 11 years ago. Updated over 9 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

This bug must be well known; however, I could not find it on the bugzilla search page.

The editconf program still fails to place the solute in the center of the solvent box in gromacs version 4.0.3. The editconf program in version 3.1.2 works perfectly fine and I've been using this version of editconf for now. For example, the following command works fine (i.e. automatically centers) in version 3.1.2, but fails to center in version 4.0.3

editconf -f conf.gro -bt octahedron -d 1.0 -o box.gro

Setting the center manually with -center works fine in version 4.0.3. It would be nice to have autocenter back (pretty please!). Thanks,

John

History

#1 Updated by Berk Hess almost 11 years ago

Your command line centers the solute for me.
Nobody has ever noticed a problem like this.

Could you attach your input and output gro files,
so we can try to reproduce this?

Berk

#2 Updated by David van der Spoel almost 10 years ago

Can we close this one?

#3 Updated by David van der Spoel over 9 years ago

Apparently not reproducible.

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