Issue
MDAnalysis currently can not support parse Linear Angle from GROMACS .tpr file.
Additional context
For example, for CO2 molecule, has angle potential:
[ angles ]
2 1 3 9 0.5 220066
Solution
add LINEAR_ANGLES to
|
elif ik_obj.name in ['ANGLES', 'G96ANGLES', 'CROSS_BOND_BOND', |
|
'CROSS_BOND_ANGLE', 'UREY_BRADLEY', 'QANGLES', |
|
'RESTRANGLES', 'TABANGLES']: |
Issue
MDAnalysis currently can not support parse Linear Angle from GROMACS
.tprfile.Additional context
For example, for CO2 molecule, has angle potential:
Solution
add
LINEAR_ANGLEStomdanalysis/package/MDAnalysis/topology/tpr/utils.py
Lines 827 to 829 in 3be9117