MD, RMC and EXAFS datas of MLB glasses

Published: 20 May 2020| Version 2 | DOI: 10.17632/pkjn9846gh.2
Pattarapong Nijapai


Output from DL_POLY: (preheat_RT, 1433, cd_RT) Output from RMC_++: (coefficient file, output) Experimental EXAFS data


Steps to reproduce

1.start with generated random particle in a box 2.use DL_POLY 4.09 run MD to get MD_preheat_RT 3.bring MD_preheat_RT to be input of heated process to get MD_1423 4.then bring MD_1423 to be input of cooled down process to MD_cd_RT 5.use RMC_++ run RMC with coefficient file by converged MD_cd_RT to cfg format