Is it possible to calculate interaction energy between a ligand and a part of the protein using cpptraj, if the trajectory was generated by NAMD and the input files are CHARMM .psf etc. ?
Because using lie I get the error:
Error: Topology does not have LJ information.
Error: Setup failed for [lie]
Also how to select by resname and residue number, like lets say (resname PROA and (resid 1-15 or resid 65-88 or resid 255-311))?
Which command in Cpptraj would be equivalent to Charmm's "inte"?
Thank you in advance!
Regards,
Marko Sever
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Received on Thu Apr 01 2021 - 06:00:02 PDT
