[gmx-users] supervised MD in Gromacs?

[Albert]

I contacted the second author, and he told me that he also used 
"supervised MD" although he didn't mention it explicitly in the paper.

Meanwhile, I found that the original author probably set up a company 
based on this method:

https://www.acellera.com/supervised-molecular-dynamics-sumd-helpful-tool-depict-gpcr-ligand-recognition-pathway-nanosecond-time-scale/

probably he is going to make money with it.....

regards




On 12/08/2015 02:50 PM, João Henriques wrote:
> In addition to what Justin said, please notice that the reference by
> Wittmann et al does not use SuMD. From what I read it uses standard MD
> simulations. The other reference, where SuMD is actually presented, gives
> all necessary information to produce your own version of it, since the
> authors are unwilling to share their scripts (according to you).
>
> What GROMACS tools need to be involved? That is for you to investigate.
> Study their method and assess what program needs to be called at which
> step. You'll also need to code a wrapper or a script to automate the
> algorithm.
>
> In sum, unfortunately there's no take away available, you need to prepare
> and cook the meal yourself.
>
> /J