Re: [AMBER] Mutation of R to Histidine

From: Dr. Anselm Horn <>
Date: Fri, 26 Nov 2021 17:34:05 +0100


leap does know the charges of the different histidine species.

Although I can see no screenshots in your e-mail (better copy&paste the
respective/important parts of the output into your message), chances are
that there's an error in your input somewhere, or maybe you inspected
the same part of the leap.log file, which is re-used in subsequent leap
invocations and further leap output is appended to that file.

Good luck,


Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)

Am 26.11.2021 um 17:13 schrieb mohamed marzouk:
> Hello,
> I am trying to study the effect of mutation on my system.
> I mutate the Arginine to Histidine
> One time, Histidine in form δ-histidine (with residue name in pdb; HID) , so expected the +ve charge decrease by 1 (of Arg)
> The other possibility, Histidine in form protonated form (HIP) , so expected the charge not affected ( change positive by positive)
> But I found that, both cases give the same total charge before adding the ions. As in attached screenshots
> How can I let tleap now the charge of Histidine ?
> Best regards,
> Mohamed Marzouk Sobeh
> Ph.D student at Life Science and Technology, Tokyo Institute of Technology, Tokyo, Japan.
> T.A Physics department,Ain Shams University, Cairo, Egypt.
> Emails:
> Mob. and WhatsApp.:
> +81 070-4070-9549
> +2 01061417414
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Received on Fri Nov 26 2021 - 09:00:02 PST
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