AMBER Archive (2005)

Subject: AMBER: PDB conversion to gzmat using antechamber

From: Scott Pendley (scott.pendley_at_gmail.com)
Date: Tue Feb 15 2005 - 17:32:21 CST

I ran into a problem in a file conversion from a pdb file to gaussian gzmat.

I used the command
antechamber -i test1.pdb -fi pdb -o bogus.com -fo gzmat

The output file is correct for the first three lines, however after
that it makes referrence solely to the first atom in the Z matrix. I
installed the bug fixes with no changes and tried this on several
different machines/installations. This appears to be a amber8 problem
as amber7, produced a usable file (see attached file test1.com)

I am definitely open to any suggestions.

Scott



  • application/octet-stream attachment: bogus-com

  • application/octet-stream attachment: test1-com
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