[BiO BB] help required on insight
ritinsharma at rediffmail.com
Mon Jun 27 02:33:17 EDT 2005
I have modelled a protein(receptor) using modeller. Now i want to do some minimization on my receptor and ligand and later docking using insight. But i have got stuck with fixing potentials and charges of both my receptor and ligand.
I get various errors like "Partial charges not equal to formal charges" , "open or undefined valencies", "cannot assign cvff forcefeild". While running discover it complains of unfound parameters in .out file and run is stopped.
My ligand is a nonapeptide and has a -S03H group attached to tyrosine aswell as -NH2 attached to phenylalanine. I am using CVFF forcefield. My receptor is purely made of amino acids.
Anyone who has faced similar difficulty, please let me know the solution. If anyone has good tutorials on performing minimization, interactive and automated docking using insight than please send me the link or material.
Any help in this regard will be highly appreciated.
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