Published September 12, 2018 | Version v1
Dataset Open

Parameters and simulations for two ruthenium complexes

  • 1. Universidade Federal de Santa Catarina

Description

In this dataset we include the parameters for two ruthenium complexes,  cis-[Ru(II)(dmso)4Cl2] and the hydrolyzed complex trans-[Ru(II)(dmso)2(H2O)3Cl2], called 2 and 1.2, respectively. Each decompressed folder includes the parameters obtained using the MCPB.py program from Ambertools, the scripts used for solvation, as well as a sample simulation. 

Files

complex-1.2.zip

Files (56.9 MB)

Name Size Download all
md5:a3519fd0c4dcc9008766d835297a0220
28.2 MB Preview Download
md5:da41615a46c54d5b9c89ed28ed0d482a
28.7 MB Preview Download
md5:357ea7979591a449b1c144ec9ad26b8b
267 Bytes Download