XtalForce is a visual force field calculation software. It is built with XtalPi’s XForce Field, a new-generation general classic force field, which can effectively cover a wide range of chemical space. XtalForce allows you to either use a general force field to complete simulations, or obtain force field training set from quantum mechanics calculations on your unique compound library, and train a tailor force field suitable for your specific chemical space.
Through the visual interface, the user can intuitively operate the molecules, and can click to view the specific parameters corresponding to each term in the molecule;
The user can submit a quantum mechanical calculation task to the cloud, call a more massive computing cluster to shorten the calculation time, and use variable analysis charts to judge the behavior of the calculation result;
The system can connect to the open source database containing millions of molecules and thousands of quantum mechanical data;
The user can use the calculated quantum mechanical data as a training set to refit the force field so that the chemical space of the new force field is enlarged;
The system assigns a score to obtain parameters to make sure the parameters are applicable to the current molecule, and to determine whether the current force field needs to be refitted.
The force field output file format is compatible with other force field formats.