Docking: Optimization step ignores constraints with GFNFF

[marvinfriede]

The optimization after the genetic algorithm ignores constraints when using GFNFF. The constraints work with docking + GFN2 and with GFNFF without docking.

Example: linear water

3

O            0.00000000000000        0.00000000000000        0.00000000000000
H           -1.14047805892428        0.00000000000000       -0.00014516209241
H            1.14047805899801        0.00000000000000       -0.00014516203515

Constraints:

$constrain
 angle: 2,1,3, 180.00  #H-O-H
 angle: 3,1,2, 180.00  #H-O-H
 force constant=0.1
$end

xtb run command:

xtb dock mol.xyz mol.xyz --gfnff -I constraints.inp 

In best_after_gen.xyz the H-O-H angle is 180°, while it changes to the typical water angle in best.xyz.

Current workaround

Skip optimization with --nfinal 0 and optimize manually.

All relevant data: issue.zip