Python routines to hydrogenate and cross-link nitrile butadiene rubber in LAMMPS data format
Python routines to hydrogenate and cross-link nitrile butadiene rubber
turns LAMMPS data file containing polymer into a network
infers OPLS atom types as well as bonded/non-bonded force-field information from network, e.g., mass of 1 -> hydrogen etc.
contains OPLS force-field information, reproduced from GROMACS v5.0.1
hydrogenates/cross-links NBR into HNBR, based on user-defined cross-link fraction
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