My scripts for molecular dynamic simulation of polymer/network.
XmlBuilder.py && pycache && chain_stat.py && chain_stat_transfer.py -> get the index of beads on each chain, and change the form for ovito
XmlParser.py && pycache && density.py -> get the beads density around the center of mass
cm_remake.py -> move the polymer particle to the box center
catch_bond.py -> catch the bond number of each frame (*.xml)
catch_init.py -> catch the initial beads and change the type of them
dodelete.py && hoomd -> delete the init and cris, rewrite the xml
xml_parser.py && chain.py && cg_topology.py && get_Cross.py -> get the simple closed loop of particles, and determine whether or not chains have crossed the plane
zhuanhuan2.py -> add initial particles, rewrite the xml
SCNP -> make model of single chain nanoparticles
PAAM -> simulate the hydrogel reaction in situ
ddmonomer.py -> delete the monomers in system
1a.py && 3a.py && tension.py && tensile.py && draw_tensile.py -> uniaxial and triaxial tensile tests and stress-strain curve drawing
resize.py -> additional solvents were added to the model to simulate the swelling process of the hydrogel, then nvt
monomer_calculate.py -> calculate the monomer conversion
catch_Rg.py -> calculate the variation of Rg during uniaxial tensile
rexml.py -> delete the beads that do not need anymore, rewrite one .xml
angle_vec.py -> calculate the order parameter of polymer network