[gmx-users] possible bug in annealing

[paul buscemi]

Dear Users,

I’ve been trying to do a simple annealing with 1 group and two points.  I receive the error below. Apparently gmx thinks there are three groups. 
If I comment out the annealing steps, the run proceeds normally . Total time of the run is 2 ns


note:  I’ve found  the use of eg annealing_time  and annealing-time in gmx examples  ( _   vs dash )   but both versions give the same error

suggestions appreciated !
> 
> 
> ; SIMULATED ANNEALING  
> ; Type of annealing for each temperature group (no/single/periodic)
> annealing   = single 
> 
> ; Number of time points to use for specifying annealing in each group
> annealing_npoints      = 2.0
> 
> ; List of times at the annealing points for each group  ( ps) 
> annealing_time           = 0 1000 
> 
> ; Temp. at each annealing point, for each group.
> annealing_temp           = 100 320 
> 
> 
> 
> with error
> 
> -------------------------------------------------------
> Program:     gmx grompp, version 2018
> Source file: src/gromacs/gmxpreprocess/readir.cpp (line 3435)
> 
> Fatal error:
> Not enough annealing values: 1 (for 3 groups)
> 
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors <http://www.gromacs.org/Documentation/Errors>
>