Hi everyone
When I was using tleap to generate parm7 crd files for simulation, these
were some errors. I have attached below:
Thank you for taking your time
Loading PDB file: ./wt_for_simulation.pdb
Created a new atom named: HXT within residue: .R<CALA 115>
Added missing heavy atom: .R<CALA 115>.A<OXT 11>
Created a new atom named: HXT within residue: .R<CGLU 229>
Added missing heavy atom: .R<CGLU 229>.A<OXT 16>
total atoms in file: 3610
Leap added 2 missing atoms according to residue templates:
2 Heavy
The file contained 2 atoms not in residue templates
Since added/missing = extra, there is a high probability
of atoms with 'incorrect' names; you may want to
use addPdbAtomMap to map these names, or change in file
--
Lei Zhao, Ph.D.
International Joint Cancer Institute of the Second Military Medical
University
National Engineering Research Center for Antibody Medicine
New Library Building 11th floor,800 Xiang Yin Road
Shanghai 200433
P.R.China
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Received on Wed Sep 13 2017 - 03:30:03 PDT
