Hi Fabricio,
I have modified MCPB.py code to make it can work for your case. And I have sent an email to your email address about that. Hope it helps.
Kind regards,
Pengfei
> On Jun 27, 2016, at 3:56 PM, FabrÃcio Bracht <fabracht1.gmail.com> wrote:
>
> Hello. I've given up on using MCPB.py, and am trying to use MCPB instead.
> I need to create a Histidine residue that has a methyl group bonded to the
> epsilon nitrogen instead of the hydrogen that would be there.
> So far I've tried to introduce a terminal CH3 with the command:
>
> addFragment terminal/CH3 bd /NAME/CLR/HD1-1/.NE2 ag /NAME/CLR/HD1-1/.CD2 tr
> /NAME/CLR/HD1-1/.CE1 165.00
>
> This works fine, but the HE2 is still there. There is no command listed on
> the manual to remove atoms. I could, change the HIE to a HID and transfer
> the hydrogen to the other nitrogen atom, but the other nitrogen is bonded
> to the metal ion.
> Can I replace atoms or even remove them in MCPB?
>
> Thank you
> FabrÃcio
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Received on Tue Jun 28 2016 - 08:00:02 PDT
