DOI: 10.5281/zenodo.7034880
title: Equilibrated Kremer-Grest polymer melts of M=1000 linear chains with Z=200 entanglements for varying chain stiffness

description: Kremer-Grest model polymer melts of highly entangled linear chains. Each melt has approximately 1000 chains of Z=200 entanglements each. Systems have been generated for integer and half-integer stiffness kappa=-2.0 to 6.0. System sizes range from 25M to 2M beads. For details regarding the equilibration process and the Kremer-Grest polymer model see C. Svaneborg & R. Everaers ""Multiscale equilibration of highly entangled isotropic model polymer melts" J. Chem. Phys. 158, 054903 (2023) https://doi.org/10.1063/5.0123431 Filenames denote the kappa&lt;value&gt; used when equilibrating the melt as well as the number of entanglements Z&lt;number&gt; and the number of molecules M&lt;number&gt;. The files are in ASCII format in the format of a LAMMPS data file. (https://lammps.sandia.gov) The semantics is self-explanatory, sections contains id, molecule, unwrapped coordinates of all beads, as well as bond and angular interactions between all beads. We acknowledge that part of the results of this research was obtained using the PRACE Research Infrastructure resource Joliot-Curie SKL based in France at GENCI@CEA. Computing facilities were provided by the eScience Center at the University of Southern Denmark and financed by the Faculty of Science. Please cite as: @article{MultiscaleEquilibrationHighlyEntangledIsotropicModelPolymerMelts,<br> author = {Svaneborg,Carsten and Everaers,Ralf },<br> title = {Multiscale equilibration of highly entangled isotropic model polymer melts},<br> journal = {J. Chem. Phys.},<br> volume = {158},<br> number = {5},<br> pages = {054903},<br> year = {2023},<br> doi = {10.1063/5.0123431}, URL = {https://doi.org/10.1063/5.0123431} } <pre>@misc{EquilibratedKGMeltsZ200, author = {Svaneborg,Carsten and Everaers,Ralf}, title = {Equilibrated Kremer-Grest polymer melts of M=1000 linear chains with Z=200 entanglements for varying chain stiffness.}, month = feb, year = 2023, publisher = {Zenodo}, version = {1.0}, doi = {10.5281/zenodo.7034881}, url = {https://doi.org/10.5281/zenodo.7034881} }</pre>
description: MD5sums for the original files: 1eccc5fe00b9dc83301a64783b48b799 kg.kappa0.00.TZ200.M1003.n1.final.input.gz 780e54acafcf5afaf2783df2252f3444 kg.kappa0.25.TZ200.M1012.n1.final.input.gz f92bfabf7f024079196c9c17bb652b14 kg.kappa-0.25.TZ200.M998.n1.final.input.gz 81ba00acca8ecd23b0906a81e46c5763 kg.kappa0.50.TZ200.M1025.n1.final.input.gz 6f7623e26c8b5b4be0a3810085ac7aeb kg.kappa-0.50.TZ200.M994.n1.final.input.gz f7cb10db5be38e0d90624595c68e1022 kg.kappa0.75.TZ200.M1044.n1.final.input.gz d86573262b10997ee342ce59fe089e14 kg.kappa-0.75.TZ200.M991.n1.final.input.gz 3b7d7580e420e7aa6c562297a7e18812 kg.kappa1.00.TZ200.M933.n1.final.input.gz b4708987a70a2065a6fe3917a157096b kg.kappa-1.00.TZ200.M989.n1.final.input.gz eadeee2045f9e1407925d932b865bebb kg.kappa1.25.TZ200.M970.n1.final.input.gz be3ab57aa126117b1dedfb5cfaf2b3be kg.kappa-1.25.TZ200.M988.n1.final.input.gz 28cffbcc1bda5a6408b0fb92d0a220b2 kg.kappa1.50.TZ200.M1024.n1.final.input.gz 7bc2bd28b6e8d48f559322905c0ccc51 kg.kappa-1.50.TZ200.M987.n1.final.input.gz 2b4f4fb934e5ad45ddffa64e6d33d649 kg.kappa1.75.TZ200.M951.n1.final.input.gz 5b41db2f3d218d54345f3c94a8db3c64 kg.kappa-1.75.TZ200.M986.n1.final.input.gz 5d561ebaba6cdc84848535406f4c202a kg.kappa2.00.TZ200.M1044.n1.final.input.gz 939408da045c37ff75a723cd0fb72c73 kg.kappa-2.00.TZ200.M986.n1.final.input.gz 047c18ab70cdaf9d116e35408e35f347 kg.kappa2.25.TZ200.M1003.n1.final.input.gz 3ebaa855e79e08d4fd755f511152bf01 kg.kappa2.50.TZ200.M974.n1.final.input.gz 2a917a5ebfb9a4bbf629e66dd321679c kg.kappa2.75.TZ200.M950.n1.final.input.gz faf16d082e86788513183c49ec26fd39 kg.kappa3.00.TZ200.M925.n1.final.input.gz e131f0f1637f20aa66e824510b4477f5 kg.kappa3.25.TZ200.M1086.n1.final.input.gz fb83ee71a5aa0802151e6a08a38c56f1 kg.kappa3.50.TZ200.M1051.n1.final.input.gz 78b0822cd56d39c43e00cab112199787 kg.kappa3.75.TZ200.M1001.n1.final.input.gz ddefbf60fc10ef2586a7092c287176e9 kg.kappa4.00.TZ200.M934.n1.final.input.gz 05469e39e3ee3a99e2574b6c1786515f kg.kappa4.25.TZ200.M1084.n1.final.input.gz 1d03d0226e6f3562812154f42c5e938a kg.kappa4.50.TZ200.M985.n1.final.input.gz 7a71a78bba1a37ba7de38b089655cdf5 kg.kappa4.75.TZ200.M1130.n1.final.input.gz 7838dcb19181f80b6e9b1c152e38b7da kg.kappa5.00.TZ200.M994.n1.final.input.gz f555967fa870c10f628efaa1033ccebb kg.kappa5.25.TZ200.M1129.n1.final.input.gz 5bc73507ba25622f6527d742f1a9613b kg.kappa5.50.TZ200.M958.n1.final.input.gz 02dfc3d1d411f83326ea9be91f5af512 kg.kappa5.75.TZ200.M1078.n1.final.input.gz 94e99e24d3bc6e02b3d581f65a65f2f6 kg.kappa6.00.TZ200.M880.n1.final.input.gz
description: {"references": ["C. Svaneborg R. Everaers \"Multiscale equilibration of highly entangled isotropic model polymer melts\" arXiv:2208.12138"]}