Re: [gmx-users] HSE in Charmm-gui membrane builder
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 -- == Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html == -- 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)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] HSE in Charmm-gui membrane builder
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)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] HSE in Charmm-gui membrane builder
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 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)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
