[gmx-users] interpretation of force in pulling simulation

[Alex]

For calculating energy barriers in a reasonably accurate way, you should 
use the potential of mean force approach (here's Justin's tutorial: 
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/01_theory.html).

Alex


On 7/28/2018 12:57 PM, kordzadeh at aut.ac.ir wrote:
> ​Hi all
> I 've translocated drug molecule into the different carbon nanotubes in a pulling simulation and the force was obtained , can I tell that the case that has maximum difference force at CNT end, has minimum energy barrier?
> In real I can't find relationship between this force and energy barrier at the CNT end. please guide me about this subject
> Thanks in advance
> Regards
> Azadeh
>