Giters

votca / csg

Coarse-graining potentials from atomistic references made easy

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

LAMMPS data reader has a problem with comments and title lines

junghans opened this issue · comments

commented

From https://groups.google.com/d/msg/votca/xzuifTrkEm4/e2STRdI7DAAJ with lammpsTopology.xml, cg_mapping.xml, pt_mapping.xml, settings.xml.txt and propane_water_eq.data

$ csg_stat --top lammpsTopology.xml --cg "cg_mapping.xml;pt_mapping.xml" --options settings.xml --trj propane_water_eq.data
begin to calculate distribution functions
# of bonded interactions: 0
# of non-bonded interactions: 3
I have 1550 beads in 250 molecules
I have 250 beads in 250 molecules for the coarsegraining
an error occurred:
Unrecognized line in lammps .data file:
LAMMPS data file for propane_water_eq  environment is not set.

Removing the first two line give another error:

Unrecognized line in lammps .data file:
1   0.111100 3 0 0.0     # X C_3 C_3 X (H_ C_3 C_3 C_3)
commented

Will take a look, just now seeing this.