[gmx-users] supervised MD in Gromacs?
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
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.
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