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

Carsten Baldauf wrote: 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)

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

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/

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

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 fiel