probably not, I just run command line:
mpirun -np 12 MMPBSA.py.MPI -O -i 06-mmpbsa.in -o
FINAL_RESULTS_MMPBSA.dat -sp sol.prmtop \
-cp com.prmtop -rp rec.prmtop -lp lig.prmtop -y prod*.mdcrd
how can we specify to use sander?
On 01/31/2017 03:55 PM, Vlad Cojocaru wrote:
> When running the MMPBSA script, did you instruct to use sander ?
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Received on Tue Jan 31 2017 - 07:00:05 PST
