[gmx-users] Restrain free energy

[hoangtung9597]

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 
Hi,

You can put the numbers in
https://www.wolframcloud.com/objects/asaf.farhi/test/originalDeployment
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

Best,
Asaf
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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