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Bug #248

grompp ignores double SOL lines in topololgy

Added by Jochen Hub almost 11 years ago. Updated almost 11 years ago.

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

Hi,

If the [ molecules ] section in topol.top lookes like that:
[ molecules ]
; Compound #mols
Protein_A 1
SOL 190
SOL 10169

grompp ignores the second SOL-line. That is quite inconvenient since such lines often occur after pdb2gmx and genbox. The error that occurs is

Fatal error:
number of coordinates in coordinate file (w.pdb, 34418)
does not match topology (topol2.top, 3911)
-------------------------------------------------------

As far as I know, grompp accepted double SOL lines in gmx3, right?

Cheers, Jochen

History

#1 Updated by Berk Hess almost 11 years ago

This is a bug in 4.0, which has been reported several times.
I have fixed it in CVS and for 4.0.1.

Berk

#2 Updated by Berk Hess almost 11 years ago

Forgot to resolve, done now.

Berk

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