IonSolvR
Kasimir P. Gregory, Gareth R. Elliott, Erica J. Wanless, Grant B. Webber, Alister J. Page; DOI: 10.25817/40r8-t633
IonSolvR: Ion Solvation Repository
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Contents of IonSolvR records
Each IonSolvR record consists of a zip file containing:
- an *.xyz file that contains the three geometric coordinates and 3 force coordinates for every 10th timestep.
- a *.out file that contains the energy and temperature information at every 10th timestep.
- A run* folder containing all the files necessary to restart the molecular dynamics trajectory.
Records by Solvent
| Solvent | Database Acronym |
|---|---|
| 2-propanol | 2PrOH |
| acetone | ACE |
| benzyl alcohol | benzyl_alcohol |
| butanol | BuOH |
| diethyl ether | DEE |
| dimethylacetamide | DMA |
| dimethylformamide | DMF |
| dimethylsulfoxide | DMSO |
| 1,2-dichloroethane | EDC |
| ethylene glycol | EG |
| ethanol | EtOH |
| formamide | FA |
| glycerol | glycerol |
| hexane | hexane |
| hexamethyl phosphoramide | HMPT |
| acetonitrile | MeCN |
| methanol | MeOH |
| ammonia | NH3 |
| N-methylacetamide | NMA |
| N-methylformamide | NMF |
| N-methyl-2-pyrrolidinone | NMPy |
| propylene carbonate | PC |
| nitrobenzene | PhNO2 |
| 1-propanol | PrOH |
| pyridine | Py |
| trifluoroethanol | TFE |
| toluene | TOL |
| water | water |
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