Hello,
Aspartic acid and glutamic acid can be defined as neutral by naming them
ASH (GLH) instead of ASP (GLU). You can have a look at amino acid
definition in $AMBERHOME/dat/leap/prep/all_amino03.in for example.
Gerald.
On 04/10/2015 09:08 AM, Alain Chaumont wrote:
> Dear all,
> I am currently looking for force field parameters (in particular atomic charges) for mono amino acids at acidic conditions (pH < 2) and basic conditions (pH > 12).
> Is there a way to add a -COOH to an amino acid instead of COO-? I have also been looking in the literature however I have found none. But maybe I am missing something here.
> Has someone an idea where I could find such parameters. Or is it best to develop my own?
>
> Thanks a lot in advance for the help
>
> Alain Chaumont
>
>
> Alain Chaumont
> Universitee de Strasbourg
> Laboratoire MSM
> 1, rue B. Pascal
> 67008 Strasbourg
> France
> +33.(0)3.68.85.15.46
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
____________________________________________________________________________
Prof. Gerald MONARD
SRSMC, Université de Lorraine, CNRS
Boulevard des Aiguillettes B.P. 70239
F-54506 Vandoeuvre-les-Nancy, FRANCE
e-mail : Gerald.Monard.univ-lorraine.fr
tel. : +33 (0)383.684.381
fax : +33 (0)383.684.371
web : http://www.monard.info
____________________________________________________________________________
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Apr 10 2015 - 00:30:04 PDT
