[gmx-users] Restrain free energy
hoangtung9597 at gmail.com
Sun Sep 16 06:34:32 CEST 2018
Thank you, I restrain by gmx genrestr. Position restrain. Can i ask you if i remove restrain protein ligand, what would happen and does it still true result ?I don't know how to get bond, angle, dihedral to restrain @. at . I just have run without restrain and result is same with tutorial ? I don't know why.
-------- Tin nhắn gốc --------Từ: asaffarhi at post.tau.ac.il Ngày: 16/09/2018 10:32 (GMT+07:00) Đến: gmx-users at gromacs.org Chủ đề: Re: [gmx-users] Restrain free energy
You can put the numbers in
and get Helmholtz free energy of restraints. Alternatively, you can
remove the bond angle and dihedral angle term to get their
Helmholtz/Gibbs free energies.
Based on NJP A. Farhi and B. Singh 2016
Quoting hoangtung9597 <hoangtung9597 at gmail.com>:
> I'm conflic now. Help me!!That i run free energy protein ligand T4
> tutorial, but i can't caculate dental Gibb restrain ? Can you
> help.me. thank you so much.
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