Hi Antonija,
There is a variable “chgfix_resids” in MCPB.py can help. You can check the AMBER manual Page 297 (
http://ambermd.org/doc12/Amber17.pdf <
http://ambermd.org/doc12/Amber17.pdf>).
Kind regards,
Pengfei
> On Nov 14, 2017, at 10:22 AM, Antonija Tomić <Antonija.Tomic.irb.hr> wrote:
>
> Dear Amber Community,
>
> I am using MCPB.py program to generate parameters for the zinc ion
> coordinated by two His, Glu and water. I was wondering is there a way to
> restrain partial charges on the water molecule during the RESP charge
> fitting procedure to the values found in AMBER ff? Reason is that I
> would like to apply hybrid bonded-nonbonded model for the zinc ion
> (bonded parameters for amino acids coordinating the zinc ion and
> nonbonded ones for other (water) ligands).
>
> All best,
> Antonija
>
>
>
> _______________________________________________
> 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 Tue Nov 14 2017 - 13:00:02 PST
