write pdb charmm format
Bug #708040 reported by
Marc Gueroult
This bug affects 1 person
Affects | Status | Importance | Assigned to | Milestone | |
---|---|---|---|---|---|
PTools |
Fix Committed
|
High
|
Unassigned |
Bug Description
when we use PrintPdb or WritePDB, ptools doesn't respect the format atomname with Charmm force field. add a condition in pdbio.cpp for manage the problem.
problem solve in attached file for DNA.
visibility: | public → private |
Changed in ptools: | |
status: | Confirmed → Fix Committed |
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We need precisions: can CHARMM read normal PDBs (from RCSB for example)? In other terms is this a bug in PTools that does not write PDB with a correct format or just CHARMM which needs specifically crafted PDBs ?