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

[Scott Dean]

I recently asked a similar question in a different forum and was led to
this paper: Heyes, D. M. (1981). Electrostatic potentials and fields in
infinite point charge lattices. *The Journal of Chemical Physics*, *74*(3),
1924-1929.

But I'm afraid I didn't finish reading/understanding it. Maybe now I will.

Scott



On Tue, Oct 7, 2014 at 5:10 AM, Abhi Acharya <abhi117acharya at gmail.com>
wrote:

> 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
>>
>
>