[gmx-users] Non-integer charges when using scaled-topology files for REST2 simulation.

[Abhi Acharya]

Hello,

Thank you for replying.

I have also come across a note on this issue in the following link:

https://github.com/GiovanniBussi/plumed2/blob/v2.0-hrex/user-doc/tutorials/hrex.txt

It says that Gromacs takes care of this by adding a compensating
background, though I am not sure how exactly is this compensation achieved.
Any ideas?

Regards,
Abhishek


On Tue, Oct 7, 2014 at 1:40 PM, Scott Dean <scottnathandean at gmail.com>
wrote:

> Hey Abhi,
>
> I've gotten REST2 simulations working well in gromacs. So far, only the
> -maxwarn flag has been needed... Not that ignoring the issue is the best
> way of doing things, but the trajectories appear to be correct and
> replicating the TrpCage example from the Wang et al., 2011 paper has been
> possible.
>
> Scott
>