AMBER Archive (2004)

Subject: Re: AMBER: How to use tleap convert *.pdb file to *.crd and *.top files

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• In reply to: yonchen: "AMBER: How to use tleap convert *.pdb file to *.crd and *.top files"
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On Tue, Mar 02, 2004, yonchen wrote:

> > bsheet = loadpdb bsheet.pdb
> Loading PDB file: ./bsheet.pdb
> -- residue 1: duplicate [ HG1] atoms (total 3)

Try to study your pdb file to figure out why the program thinks you have
three HG1 atoms in the first residue. Keep editing the input pdb file
until leap stops complaining.

....good luck...dac

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• Next message: Ioana Cozmuta: "AMBER: diffusion coefficient with external applied electric field"
• Previous message: Bill Ross: "Re: AMBER: A question about RMSD calculation"
• In reply to: yonchen: "AMBER: How to use tleap convert *.pdb file to *.crd and *.top files"
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