On Thu, Jun 04, 2009, balaji nagarajan wrote:
>
> I have a doubt regarding how to generate amber atom types for the molecules
> from mol2 files generated from smiles string ?
>
> the molecules are nucleotides
Look at $AMBERHOME/dat/leap/prep/all_nucleic94.in, which has the Amber atom
types for each atom name. Then edit the mol2 to put in the correct atom
types. (This only works if you are using standard nucleotides.)
You could also try antechamber with the "-at amber" flag.
...dac
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Received on Fri Jun 05 2009 - 01:11:08 PDT
