Hi all,
In the past few days, I've been trying to create a molecule with a few
residues. For each residue, I was successfully able to run antechamber to
get bond-types and atom types correctly. Some of the bonds involve aromatic
bond and double bonds. (ar or 2).
Within the xleap. I loaded these residues and created a new molecule by
using sequence command. The resulting structure was successful and looked
ok. However, once I save the structure using 'savemol2' all the bond-type
information was gone and all the bond types were set to '1' (single bond).
How can I preserve the bond types of the consisting residues and
successfully save it as mol2 file?
After the 'sequence' commend, since the molecule is too big, I cannot run
antechamber again. So, this seems really the only way to create the
molecule that I want.
Thank you,
C Do
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Received on Mon Feb 18 2013 - 11:00:02 PST
