Virtual chemistry here refers to molecules including both covalently bound compounds and ionic systems in a computer rather than in a laboratory. We try to predict properties of compounds using theoretical models that are calculated or simulated in a computer. The website features:
- Results from classical molecular dynamics simulations of liquids with experimental data to compare results to.
- GROMACS input files for simulations corresponding to the results. Currently three force fields are supported, CGenFF, GAFF and OPLS/AA. We provide validated input files in order to make sure that results based on these files are consistent with the force field used.
- Results from gas-phase quantum chemistry calculations using a range of methods. At a later stage we will provide input files for reproducing these calculations as well.
- A tool to make correlation plots between the available data sets.
Experimental as well as theoretical scientists can use this resource in order to check how well a certain molecular species/compound is reproduced in a specific force field or quantum chemistry calculation. Since we provide experimental and calculated or simulated physical properties side by side, you can form your own opinion. Obviously, these numbers can be used for force field benchmarking and development using other software packages as well.
|Compounds with predicted properties in the database:||3153|