Perttu Niemelä
Activity
12/07/2006
- 01:54 PM GROMACS Bug #122: mdrun-mpi writes broken molecules
- Created an attachment (id=103)
A .trr file that contains broken molecules
Attached is a .trr trajectory with 20 time...
11/27/2006
- 09:19 AM GROMACS Bug #122: mdrun-mpi writes broken molecules
- Created an attachment (id=102)
Files for grompp - 09:09 AM GROMACS Bug #122: mdrun-mpi writes broken molecules
- Created an attachment (id=101)
A 1cpu-run (noes NOT write broken molecules) - 09:08 AM GROMACS Bug #122: mdrun-mpi writes broken molecules
- Created an attachment (id=100)
A 4cpu-run (writes broken molecules) - 09:05 AM GROMACS Bug #122 (Closed): mdrun-mpi writes broken molecules
- The .xtc trajectory written by mpi-version of the mdrun contains broken
molecules across the periodic boundary. This ...
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