Dear Amber users,
I have a problem regarding calculation using MMPBSA.py script.The script can not recognize the receptor and ligand separately as I have written ...
=========================================================================== MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp souvik_fixed.prmtop -cp 22-aro-ant.prmtop -rp 22-ant.prmtop -lp aro-ant.prmtop -y *.mdcrd
Error :PrmtopError : Complex nres ! = receptor nres + ligand nresExiting. All files have been retained.====================================================================================================
How can I solve it, means I want to know how can I modify my .prmtop file for recognizing complex, receptor and ligand separately at this stage.
regards,
Souvik Sur,
Senior Research Fellow
Department of Chemistry,
University of Delhi
India
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Received on Fri Apr 04 2014 - 03:30:02 PDT
