Date: Mon, 10 Dec 2018 16:24:14 +0530
Dear Pengfei
I have used total charge in a large model is 0 and multiplicity 2. I have
attached a screenshot of charges.
Third column MK charge and the fourth one is RESP charge.
Can I go to the RED server but RED server is maintenance up to the 14
December.
Regards
Aashish
On Sun, Dec 9, 2018 at 8:08 AM Pengfei Li <ambermailpengfei.gmail.com>
wrote:
> Hi Aashish,
>
> Sorry for the late reply. I was busy in the past weeks.
>
> I think you did something wrong in the RESP charge fitting. You might have
> the total charge wrong during the RESP fitting, which caused you have such
> dramatic RESP charges.
>
> I have noted in the tutorial (
> http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm) that:
>
> “Note that it is important to get the total charge right for each of these
> mol2 files. Because MCPB.py will add these charges together to determine
> the total charge for the small and large models, and applies charge
> restraint of the total charge for the large model during the RESP charge
> fitting step."
>
> So please double check this issue.
>
> Hope it helps,
> Pengfei
>
> > On Nov 26, 2018, at 7:43 AM, Aashish Bhatt <aashish.ph16221.inst.ac.in>
> wrote:
> >
> > Dear Sir
> >
> > I have heme containing protein. I have trying to get force field
> parameter
> > of heme via MCPB.py.
> > MCPB.py second step is successfully completed but in third step resp
> charge
> > calculation.
> > I am surprised that ESP charge through Gaussian is good but resp charge
> is
> > to much high
> > some carbon charges is 2.204 or -2.0254 and some hydrogen atom charges is
> > -1.231 or 1.2521 some atom charges is upto 6.321.
> >
> > So i need your suggestion should i go with RESP charge or ESP charges.
> >
> > Thanking You
> >
> > Aashish
> > _______________________________________________
> > 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
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
(image/png attachment: charge.PNG)
