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Feature #1900

Implement some new errors in grompp

Added by Mark Abraham almost 4 years ago. Updated over 3 years ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
preprocessing (pdb2gmx,grompp)
Target version:
-
Difficulty:
uncategorized
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Description

While discussing https://gerrit.gromacs.org/#/c/5606/6..8/src/gromacs/mdlib/csettle.cpp, we suggested such a check also take place in grompp

Now that pull groups might get identified with strings like "8 1 1 2 3 4" we should check that the pairings that result are not between identical groups such that they are sure to produce zero-length displacement vectors.

History

#1 Updated by Berk Hess almost 4 years ago

Note that these are errors, not warnings.
For settle we should also check that all masses are identical for all water topologies, including B-states.

#2 Updated by Mark Abraham over 3 years ago

  • Subject changed from Implement some new warnings in grompp to Implement some new errors in grompp

#3 Updated by Mark Abraham over 3 years ago

  • Assignee deleted (Mark Abraham)

Looking unlikely to be ready in time for 2016

#4 Updated by Mark Abraham over 3 years ago

  • Target version deleted (2016)

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