[gmx-users] long range restrain
Mu Yuguang (Dr)
YGMu at ntu.edu.sg
Tue Sep 8 09:08:55 CEST 2009
I am using gromacs 4.0.5, when I applied some long-ranged restrains (using NMR restrain tools), it stopped with output:
Time or ensemble averaged or multiple pair distance restraints do not work (yet) with domain decomposition, use particle decomposition (mdrun option -pd)
However when I use mdrun -pd, it crashed.
DO we have some ways to go around it?
My molecule is quite big, so the restrain distance is larger than the cut-off.
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