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Bug #3202

gmx solvate fails to overwrite topology file

Added by J Forster 24 days ago. Updated 23 days ago.

Status:
New
Priority:
Low
Assignee:
-
Category:
preprocessing (pdb2gmx,grompp)
Target version:
-
Affected version - extra info:
installed via bioconda
Affected version:
Difficulty:
uncategorized
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Description

running the following:

gmx solvate -cp /data/4KKE_newbox.gro -cs spc216.gro -o /data/4KKE_solv.gro -p /data/4KKE_topol.top

results in the desired topology file being output to a temp.top* file in the working directory, and the topology file specified by -p is not changed.

No error or warning is thrown.

If the generated temp file is used as input for grommps, it's got the expected number of particles.


Related issues

Related to GROMACS - Bug #3227: solvate does not check return status of gmx_file_renameNew

History

#1 Updated by Paul Bauer 23 days ago

please try one of the released versions of the 2019 branch instead of the beta version. I also think that this has already been addressed in 2019.4, but please correct me if I'm wrong

#2 Updated by Eric Irrgang 1 day ago

  • Related to Bug #3227: solvate does not check return status of gmx_file_rename added

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