Virtual chemistry here refers to molecules and chemistry in a computer rather than in a laboratory. We try to predict properties of molecules using theoretical models of molecules that are calculated or simulated in a computer.

Presently this website is predominantly a resource for computational chemists who want to perform simulations using the GROMACS simulation engine. We provide validated input files in order to make sure that results based on these files are consistent with the force field used.

Experimental as well as theoretical scientists can use this resource in order to check how well a certain molecular species is reproduced in a specific force field. Since we provide experimental and 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.

In the future the website will be extended with more molecular properties and additional molecules and/or force fields.