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

Abhi Acharya abhi117acharya at gmail.com
Tue Oct 7 11:10:06 CEST 2014


Thank you for replying.

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


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?


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

> 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

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