[gmx-users] charges for non-natural residues with gromos 53a6

Carsten Baldauf carsten.baldauf at biotec.tu-dresden.de
Thu Dec 7 19:19:58 CET 2006

the problems gets more difficult to me ... :-(

i want to substitute a single peptide bond in a normal sequence with an 
ester bond. i have problems finding the right parameters for an ester 
bond, does somebody has done something similar? i would be very happy 
about any help.
thanks in advance//

dear all//
i need to parameterize a non-natural amino acid residue.
i have a problem with assigning the charges, how should i scale them? i
can obtain quantum chemical charges from AM1 to {HF,DFT}/6-31G* and
further, but how to include (scaling, i now where to write them) them in
the force field?
thanks a lot//

dr carsten baldauf
biotechnologisches zentrum der tu dresden

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