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

[Carsten Baldauf]

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//
carsten

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//
carsten


-- 
dr carsten baldauf
biotechnologisches zentrum der tu dresden
http://www.biotec.tu-dresden.de/pisabarro
http://www.biotec.tu-dresden.de/~carstenb

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html

No Software Patents!
See http://www.ffii.org/index.en.html