├── DATA ├── charmm.file ├── endpatch_CH3.dat ├── endpatch_OH.dat └── monomer.dat ├── GROMACS_PEG ├── PEG1200 │ ├── conf.gro │ └── peg.itp ├── PEG200 │ ├── conf.gro │ └── peg.itp ├── PEG600 │ ├── conf.gro │ └── peg.itp ├── PEG6000 │ ├── conf.gro │ └── peg.itp ├── conf.gro ├── ff │ ├── atomtypes.atp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.itp │ └── peg.itp ├── generatePEGgromacs.ipynb ├── generatepeg_gromacs.sh ├── input │ ├── em.mdp │ └── nvt.mdp ├── peg.itp └── topol.top ├── GROMACS_PEO ├── PEO222 │ ├── conf.gro │ ├── ff │ │ ├── atomtypes.atp │ │ ├── ffbonded.itp │ │ ├── ffnonbonded.itp │ │ ├── forcefield.itp │ │ └── peo.itp │ ├── input │ │ ├── em.mdp │ │ └── nvt.mdp │ ├── run.sh │ └── topol.top ├── conf.gro ├── ff │ ├── atomtypes.atp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.itp │ └── peo.itp ├── generatePEOgromacs.ipynb ├── generatepeo_gromacs.sh ├── input │ ├── em.mdp │ └── nvt.mdp └── topol.top ├── LAMMPS ├── PARM.lammps ├── data.lammps └── generatePEGlammps.ipynb ├── LICENSE ├── PEG.png ├── README.md └── state.vmd /DATA/charmm.file: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/PEGgenerator/HEAD/DATA/charmm.file -------------------------------------------------------------------------------- /DATA/endpatch_CH3.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/PEGgenerator/HEAD/DATA/endpatch_CH3.dat -------------------------------------------------------------------------------- /DATA/endpatch_OH.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/PEGgenerator/HEAD/DATA/endpatch_OH.dat -------------------------------------------------------------------------------- /DATA/monomer.dat: -------------------------------------------------------------------------------- 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