Dear All
I need to restart a molecular dynamics calculation that was stopped due to a
power outage.
I tried to restart the simulation by the command line :
pmemd.MPI -O -i md.in -o md_new.out -p lip.prmtop -c md.rst -r md_new.rst -x
lipase_new.mdcrd -ref md.rst -inf md_free_new.info
where md.rst is the rst file, which was saved before the computer was
powered off.
but the simulation could not restart. maybe there were some problems in the
md.rst.
At the same time, during the whole simulation, the parameter ntwv=-1 was not
set.
what should I do now? Thans~
Regards,
xiaofeng
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Received on Wed May 01 2013 - 19:30:03 PDT
