Dulal,
the Amber22 manual has a distinct section for this (p. 553, "25.5
Extending contant pH to additional titratable groups").
(IMHO this is an advanced MD task.)
Maybe this helps.
Best,
Anselm
Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Germany
Am 20.07.2022 um 08:38 schrieb Dulal Mondal via AMBER:
> Dear Sir/Madam,
>
> Is it possible to create a cpin file for non-standard acids (e.g. acetic
> acid) using cpinutil.py? Is it at all possible to titrate non-standard
> acids?
>
> With regards,
> Dulal Mondal
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 04 2022 - 13:35:01 PDT
