GROMACS development

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 ...