Since D and L are simply Stereo isomers you can make "D"s
buy simply moving HA in the input prep file to after the
side chain and rearrange the charges.
jim
On Sat, 14 Sep 2002, Perdita Barran wrote:
>I am performing gas phase calculations on small peptides.
>I want to make a new residue for an 'in-chain' D isomer of tryptophan. I am
>familiar with using the RESP procedure to generate charges for new residues,
>but do I need to do that here, or can I just swap the charges? Additionally
>should I also create new parameters?
>Any help with this will be gratefully received.
>Perdita
>
>--------------------------------------------
>Dr. Perdita Barran
>SIRCAMS
>Department of Chemistry
>The University of Edinburgh
>Joseph Black Building
>The King's Buildings
>West Mains Road
>Edinburgh EH9 3JJ
>
>t: +44 (0) 131 651 3039
>f: +44 (0) 131 651 3048
>e: perdita.barran_at_ed.ac.uk
>
>
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Received on Sat Sep 14 2002 - 08:21:42 PDT
