[gmx-users] Lambda Weights from Expanded Ensemble Code

[Daniel Kozuch]

Okay, thanks, I created a redmine request: #3304

On Wed, Jan 15, 2020 at 11:23 PM Michael Shirts <mrshirts at gmail.com> wrote:

> The simulated tempering options haven't been as well tested as the
> hamiltonian expanded ensemble version.  The weights SHOULD be showing up in
> the column that says -nan, but clearly they aren't.  If you file a redmine
> issue, I may be able to take a look, but it might take a while to address.
>
> On Wed, Jan 15, 2020 at 8:52 PM Daniel Kozuch <dkozuch at princeton.edu>
> wrote:
>
> > Hello,
> >
> > I am interested in using simulated tempering in GROMACS (2019.5) under
> the
> > expanded ensemble options. Is there a way to monitor the ensemble weights
> > as the simulation progresses? I think in theory they are supposed to be
> > printed out in the log file, but it is only printing 0, -nan, and inf:
> >
> >             MC-lambda information
> >   N  Temp.(K)    Count   G(in kT)  dG(in kT)
> > ...
> >  36  359.105      118       -nan       -nan <<
> >  37  366.880       96       -nan       -nan
> >  38  374.852      107       -nan       -nan
> >  39  383.026      129       -nan       -nan
> >  40  391.407      166       -nan       -nan
> >  41  400.000      199       -nan    0.00000
> >
> > Here are my relevant mdp settings:
> > simulated-tempering             = yes
> > nstexpanded                     = 500
> > simulated-tempering-scaling     = exponential
> > lmc-stats                       = metropolis-transition
> > lmc-move                        = metropolis
> >
> > Any suggestions?
> >
> > Best,
> > Dan Kozuch
> > --
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