AMBER: PDB conversion to gzmat using antechamber

From: Scott Pendley <scott.pendley.gmail.com>
Date: Tue, 15 Feb 2005 16:32:21 -0700

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


-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu

Received on Tue Feb 15 2005 - 23:53:01 PST
Custom Search