Dear Amber Users and Developers,
I am preparing a substrate. I optimized the structure with Gamess, and
converted the Gamess output into a mol2 file using OBabel. The mol2 file has
SYBYL atom types after the xyz coordinates. I now need antechamber to read
this, and convert it to Gaff atom types.
I tried:
antechamber -i file.mol2 -if mol2 -o file-1.mol2 -fo mol2
And it did convert to Gaff types, but the bond types were not kept!
I can go in and manually edit the file, or can antechamber be used for this
(ie atomtype command)?
Or, can I load the mol2 with SYBYL atom types directly into Xleap with GAFF?
Thanks,
David
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Received on Tue Jul 26 2011 - 10:00:02 PDT
