You can still gradually reduce the restraint through value 1 and value 2
but having rk2 and rk3 to zero will already make the restraints 0...
On Saturday, July 23, 2016, Wesley Michael Botello-Smith <wmsmith.uci.edu>
wrote:
> Right. Setting rk2 and rk3 to 0 behaved as expected, but I am trying to get
> the restraints to release gradually instead of removing them suddenly. I
> was under the impression that the 'value1' and 'value2' flags in the &wt
> namelist with 'type=REST' could be used to accomplish this, but they seem
> to be getting ignored.
> I know that one solution would be to do this over several separate runs,
> each I of which has its own .rest file with successively lower rk values,
> but this seems quite clumsy to me so I would like to find a better way.
>
> On Jul 23, 2016 7:12 AM, "David A Case" <david.case.rutgers.edu
> <javascript:;>> wrote:
>
> On Fri, Jul 22, 2016, Wes Smith wrote:
> >
> > If, however, I set rk2=0.0 and rk3=0.0, the restrained atoms move away
> > rapidly from their starting postion at about 2.9 to a distance of about
> 4.5
> > over the 200ps trajectory.
>
> Setting rk2 and rk3 to zero is equivalent to removing the restraint, so the
> distance will do whatever it wants. So the behavior has nothing to do with
> restraints, and everything to do with the setup and force field used.
>
> ...dac
>
>
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Received on Sat Jul 23 2016 - 11:00:02 PDT
