YOu have atomic overlaps or not energy minimized your starting structure.
Best, Jochen
pavan payghan wrote:
hi ...
while running mdrun im getting an error water molecule is
not
settled there is only single such water molecule what should
be
possible way
out...?
the same system when i run in previous version of gromacs it showed
wrote pdb files with previous & current coordinates segmentation
fault, what is the reason behind this difference in error ?
--
---------------------------------------------------
Dr. Jochen Hub
Molecular Biophysics group
Dept. of Cell & Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4714451 Fax: +46-18-511755
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