[gmx-users] HSE in Charmm-gui membrane builder

[Justin Lemkul]

On 8/20/17 12:17 AM, Мижээ Батсайхан wrote:
> Dear gmx users,
> 
> I am sorry for asking about charmm-gui .
> I would like to use HSE protonation state of HIS, and I am using Charmm-gui
> membrane builder. But, Charmm-gui only produces HSD protonation state in my
> initial system. How can I use HSE state?
> 

Tell it to do so in step 2 in the "protonation state" selection.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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jalemkul at vt.edu | (540) 231-3129
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