Dear Amber users,
I am trying to do binding energy calculations. I have generated solvated
complex, complex, receptor and ligand topologies and my trajectory matches
with my solvated complex. I run MMPBSA.py with the following input that I
usually use:
MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp com_sol.prmtop
-cp EGF_EGFR_no_wat.prmtop -rp EGFR_gly_no_wat.prmtop -lp EGF_no_wat.prmtop
-y mmgbsa_80_100_reimage_100f.mdcrd
And I get this error:
TrajError: Could not find number of frames in
mmgbsa_80_100_reimage_100f.mdcrd
Exiting. All files have been retained.
I checked the trajectory and inputs and everything seems to be OK. I can
figure out what goes wrong?
I can attach all the input files if needed, the are a bit large in size.
Thanks
Maryam
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Received on Thu Aug 04 2016 - 21:00:02 PDT
