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

Mark Abraham Mark.Abraham at anu.edu.au
Thu Dec 7 23:13:27 CET 2006

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) them in 
> the force field?

Have you read the original literature that describes the development of 
this force field? You should be doing something consistent with that.


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