qcalc: qangle energies too high

[fabstm]

Calculated angle energies of qangles are too high. Energies for non qatoms look reasonable.

`========================= List of defined calculations ========================
1 angle, qangle energy between atoms 1981, 1984, 1985
2 angle, qangle energy between atoms 1986, 4872, 4875
3 angle, angle energy between atoms 4878, 4875, 4872

----------------------------- Calculation results ----------------------------

file frame 1:angle(�) 2:angle(�) 3:angle(�) V_angle
fep_050_0.000.dcd,frames=every 10
/User...50_0.000.dcd 10 118.26 165.12 106.15 92.64 115.56 0.70`

example_files.zip

[acmnpv]

Fix will be uploaded, new values after change below. Also fix for format
file frame 1:angle(Deg) V_angle 2:angle(Deg) V_angle 3:angle(Deg) V_angle
fep_050_0.000.dcd 1 116.86 0.31 111.13 0.03 109.64 0.00

[esguerra]

What fix?
Even though I'm using the topology and parameters from Geir the values with the old qcalc seem reasonable .

fep_050_0.000.dcd 10 118.26 0.03 104.45 XX.X 115.56 0.70

Note that a potential value for the second angle is not reported.

It might be an issue with the topologies and parameters you're using.

You can also use ca in qprep.

[acmnpv]

Fix is for angles redefined by a FEP file, your old version does not use it and gives the energies for the topology angles. This was missing in the issue report.

[esguerra]

Ahh! OK. That explains it much better.
Thanks.