"CG ITP file constraints have been grouped, but constraints group 1 holds lines that have different parameters"

GMPavanLab / Swarm-CG

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

https://pubs.acs.org/doi/10.1021/acsomega.0c05469

MIT License

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"CG ITP file constraints have been grouped, but constraints group 1 holds lines that have different parameters" #44

Open StefanoMuscat opened 2 years ago

StefanoMuscat commented 2 years ago

Hi,

When 'constraints' are present in the topology, the programme gives an error. I think there is a line of code missing in the 'read.py' file, after line 281. I think the missing line is: cg_itp["constraint"][nb_constraints]["value_user"].append(float(sp_itp_line[3]))

Thank you

a-ws-m commented 6 months ago

I have also ran into this issue. There doesn't seem to be a line that writes to value_user for the constraints. It therefore has a length of 0 and the check for length 1 fails.