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

2017-08-20 Thread 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?

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

2017-08-20 Thread Nikhil Maroli
I guess there is a protonation option in charmm-gui. IF not you can do it manually -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)

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

2017-08-19 Thread Мижээ Батсайхан
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? Best regards, Mijee -- Gromacs Users mailing l