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I constrained a torsion colvar and printed it as a dihedral_angle during an MD run:
&force_eval &subsys &colvar &torsion atoms 3409 3414 3407 17601 ... &motion &constraint &collective colvar 1 intermolecular &restraint k [kcalmol/deg^2] .004 &end restraint target [deg] 60.0 ... &print &structure_data dihedral_angle 3409 3414 3407 17601 ...
When I inspect the actual structures, they have positive dihedral angles as intended, but the structure output has them all recorded as negative.
I am using: CP2K| version string: CP2K version 2022.1 CP2K| source code revision number: git:71f6a37
The text was updated successfully, but these errors were encountered:
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I constrained a torsion colvar and printed it as a dihedral_angle during an MD run:
&force_eval
&subsys
&colvar
&torsion
atoms 3409 3414 3407 17601
...
&motion
&constraint
&collective
colvar 1
intermolecular
&restraint
k [kcalmol/deg^2] .004
&end restraint
target [deg] 60.0
...
&print
&structure_data
dihedral_angle 3409 3414 3407 17601
...
When I inspect the actual structures, they have positive dihedral angles as intended, but the structure output has them all recorded as negative.
I am using:
CP2K| version string: CP2K version 2022.1
CP2K| source code revision number: git:71f6a37
The text was updated successfully, but these errors were encountered: