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
Received on Sat Sep 14 2002 - 07:16:45 PDT
