Re: [AMBER] solvation failed with Amber 20

From: Dr. Anselm Horn <anselm.horn.fau.de>
Date: Thu, 10 Feb 2022 09:08:41 +0100

Qinghua,

maybe it is just a visualization issue.

What file did you use for visualization?
If it was a pdb file, you could have run into file format problems due
to the size of your system; you probably can tell from a simple
inspection of that file in a text editor.

Do you obtain the same picture with the crd/top file pair you generated
via leap?

Best regards,

Anselm

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



On 02/10/2022 12:23 AM, Qinghua Liao wrote:
> Hello,
>
> I have a very big protein, ~2400 AA, and I tried to do the solvation with
>
> solvatebox mol TIP3PBOX 10 iso
>
> But it failed, it does not look normal, as attached. Any suggestion?
> Thanks!
>
>
> All the best,
> Qinghua
>
>
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> http://lists.ambermd.org/mailman/listinfo/amber
>


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Received on Thu Feb 10 2022 - 00:30:02 PST
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