[gmx-users] supervised MD in Gromacs?

Albert mailmd2011 at gmail.com
Tue Dec 8 14:29:12 CET 2015

That's a little bit strange.

As in paper:
Binding pathway of histamine to the hH4R, observed by unconstrained 
molecular dynamics

The author claimed that all the simulation was done in Gromacs

I contacted them several times, they never reply when I request to share 
their script/configuration file/MD details. ....



On 12/08/2015 12:04 PM, João Henriques wrote:
> _*As far as I know*_, the SuMD algorithm is not implemented in 
> GROMACS. _*I only took a peek at the respective reference*_, but it 
> seems rather cryptic in the sense that no indication appears to be 
> given as to which MD software this was implemented on, if it's 
> available, etc.
> I also _*took a peek*_ at the other paper, and it seems like they just 
> run simple, standard unconstrained MD simulations. Nothing fancy here.
> NOTE: The underlined bold text is on purpose to let anyone know that I 
> may be wrong, because I didn't dwell on the subject.
> /J

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