Dear Sir
While executing the command for MMPBSA.py for protein-ligand interaction
$AMBERHOME/bin/MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp
com_solvated.top -cp com.top -rp 3pta.top -lp ZINC3781.top -y *.crd
It showed the following error
Number of atoms in Amber Restart 3pta.crd (14254) does not
match number associated parmtop (194556)
Could not set 3pta.crd for reading
could not set up trajectory
cpptraj failed when querying 3pta.crd
I request you to kindly guide in debugging the error.
Regards
Arunima
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Received on Mon Mar 17 2014 - 20:00:03 PDT
