any MC style move set functionality.
>
> Mark
>
> On Wed, Apr 4, 2018 at 9:54 PM Sanyam Kapoor <san...@nyu.edu> wrote:
>
> > Hi Mark,
> >
> > I unfortunately don't have background in MD. Do you mind pointing me to
> > relevant literature? I can take
worried that I might change
the topology to an exceptionally bad state.
Also, could you point me to places in Gromacs that can help me do this kind
of a thing?
On Wed, Apr 4, 2018 at 3:42 PM Mark Abraham <mark.j.abra...@gmail.com>
wrote:
> Hi,
>
> On Wed, Apr 4, 2018 at 9:26 PM S
; the system. That is, the system may not return to its
> starting/unperturbed
> > state within a short time interval, while nstcomm is applied at every
> step
> > on the system. Maybe Justin, Mark or the other developers/users can
> comment
> > it better than me.
>
a simulation without any solvent addition, does it converge further
or are those molecules already on some minimum energy value attainable?
Please correct me if I miss some part of the molecular dynamics pipeline.
--
Regards,
Sanyam Kapoor
Masters in Computer Science
Courant Institute, New York
