Hello,
I am performing binding energy calculations. I have a zinc-based ligand in
complex with protein.
*My residue number is as follows:*
*protein: 1-284*
*Ligand: Chain A- 285*
* ZN- 286*
* Chain B- 287*
The command that I am using while preparing prmtop files is as follows:
*ante-MMPBSA.py -p protein_solv.prmtop -c complex.prmtop -r receptor.prmtop
-l ligand.prmtop -n:285-287 -s:WAT,Na+*
Then second command that I use to run calculations is as follows:
*MMPBSA.py -O -i MMPBSA.in -o Final_results.dat -do Final_decomp.dat -eo
frame.csv -sp protein_solv.prmtop -cp complex.prmtop -rp receptor.prmtop
-lp ligand.prmtop -y *.mdcrd > progress.log*
but after running the second I get the following error:
*SelectionError: Invalid selection. Illegal residue rangeExiting. All files
have been retained.*
Any suggestions on highlighting the problem and correcting it would be
useful
Thank you
Best Regards,
Nousheen
ᐧ
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Received on Fri Nov 19 2021 - 02:30:02 PST
