I am trying to dock a ligand with protein. The ligand is big (4821 atoms) and my protein is missing some residues. While running docking, everything is going okay but at the last stage after running autodock I am getting the error message -
"2572 record read in but dimensioned for 2048, change MAX_Records in constants.h ".
What is the reason? Is my ligand too big or my protein is missing some residue? But When I am running this same protein with another small ligand, it is working. Also the big ligand is working with another small ligand too. Whats the problem? Can anyone help?
Thanks.
There is a limit on the number of atoms in the ligand. By default, the maximum number of atoms is 2048.This limit is specified in the source code in the file 'constants.h',By the 'MAX_ATOMS' definition.The path to the constants file is 'autodocksuite-4.0.1/src/autodock-4.0.1/constants.h'. If you change this line, make sure to change the 'MAX_RECORDS' definition to match the same value as MAX_ATOMS.
more info :
http://autodock.1369657.n2.nabble.com/ADL-max-records-in-constants-h-td2351751.html
Hey I did docking for huge molecules too...... It seems you have No problem with the ligand molecules. Try to do with different pdb file of the same protein...
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