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shirtsgroup / InterMol

Conversion tool for molecular simulations
MIT License
186 stars 53 forks source link

newlines in the -ls option are not passed through (#315) #316

Closed maaren closed 7 years ago

maaren commented 7 years ago

This works for me:

$ python /home/maaren/git/maaren/InterMol/intermol/convert.py --gropath /home/maaren/bin/ --gro_in 1-butanol_T298.15_1mol.gro 1-butanol_1mol.top --inefile mdin.mdp --lammps --odir ./ -ls 'pair_style lj/cut/coul/long 15.0 15.0[lf]pair_modify tail yes[lf]kspace_style pppm 1e-8[lf][lf]'
$ less 1-butanol_T298.15_1mol_converted.input
...
read_data 1-butanol_T298.15_1mol_converted.lmp

pair_style lj/cut/coul/long 15.0 15.0
pair_modify tail yes
kspace_style pppm 1e-8

pair_coeff 1 1   0.0660000   3.5000000
pair_coeff 2 2   0.0300000   2.5000000
...
ctk3b commented 7 years ago

Im going to close this for now since I think there's a simple way to adjust your command line input (see here)