The system contains protein, ATP, MG.
I want to calculate the binding energy between ATP and protein.
1. com.pdb (protein, ATP, two MG)
receptor.pdb (protein, two MG)
ATP.pdb (ATP)
The parameter of ATP was added in xleap
2. dephi.crg file revised.
The charge of C terminal and N –terminal residue was changed
The charge of ATP was addedl
3. atmtypenumber file revised
the atom type of atom in ATP was added according to the atom type of atom in
GTP
to get out snapshot of trajectory has run well, without any error message,
but calculated the binding energy could not run, with this message : "Found
unknown atflag DELPHI". Why?
What do I do next? Thank you for help in advance!
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Received on Wed Apr 26 2006 - 06:07:07 PDT
