Dear Sir
wish you are fine !
when I was try to reproduce tutorial 18 of the constant ph md
I found the following command of the production run
$AMBERHOME/bin/mpiexec -f $PBS_NODEFILE sander.MPI -O -i pH_<*pH*>.mdin -p
4LYT.parm7 -c 4LYT.equil.rst7 -cpin 4LYT.equil.cpin -o <*pH*>/4LYT.md1.mdout
-cpout <*pH*>/4LYT.md1.cpout -r <*pH*>/4LYT.md1.rst7 -x <*pH*>/4LYT.md1.nc
-cprestrt <*pH*>/4LYT.md1.cpin
This command does not change the restart file at the beginning of each new
run with different constant ph "-c 4LYT.equil.rst7 "
Is that correct or I should change it to -c <ph>/4LYT.rst7
Regards
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Received on Mon Oct 26 2015 - 01:30:03 PDT
