Gmx angle during dPCA

User discussions
1

GROMACS version: 2023.3
GROMACS modification: No
I’ve been trying to run dPCA as outlined under the manual but on reaching the step for outputting the .trr file containing the sine cosine data, I receive the error:

Fatal error:
Can not combine angles with trr dump

I’ve already seen 3 other posts (1, 2, 3) on the error but so far no one seems to have an answer explaining the issue, so any help on this would be greatly appreciated

2

You need to specify that you are analyzing dihedral angles. You need to use the -type dihedral option to both gmx mk_angndx and gmx angle. For both tools, angle is the default.