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

Justin Lemkul jalemkul at vt.edu
Sun Aug 20 14:08:25 CEST 2017

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

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


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