nedamirsamadi at yahoo.com
Thu Mar 25 08:58:01 CET 2004
Continue job in parallel
Dear GROMACS users
I am running job in parallel. My system has Two
positive charges so I added to Cl. In initial gro
files and top file these two Cl have atom numbers
172380 and 172381 but after mdrun these two Cl has
different atom numbers.
When I tried to contiue the job for some more time I
got a warning that the topology file and gro file are
not same and the atoms are different. By the way I
used -shuffle option to shuffle the job among nodes.
Please help How I can continue the job since the
numbering is different from initial top file.
Thanking in advance
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