Hello All,
I am working on a system (around 240 residues) in which ligand covalently bound to a cysteine residue. This cysteine residue is in middle of the protein structure (residue 208). I have created new residue (Cys+ covalent ligand) using xleap and i completed the simulation successfully. Everything looks normal for visual and initial analyses.
Now i am trying to do residual decomposition for this simulation where i am facing some issues.
Can someone help me to generate "extract-coord.in" and "reswise.in" files for this case?
I am wondering how to declare "COMREC", "COMLIG", "RECRES", "{COM,REC,LIG}PRI" and "{REC,LIG}MAP"
Please help me this regard and let me know if you need any further information to solve this puzzle.
Regards,
Kumar
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Received on Fri Mar 17 2017 - 06:00:04 PDT
