Atb download free

Recently processed. Site statistics. Pre-calculated molecules , Registered users 16, Downloads per month 6, The ATB provides classical molecular force fields for novel compounds. Search a database of pre-calculated molecules with various descriptors including 3D structures. Save molecules of interest.

Provision of an API for automated access to the database on request. Tools to visualize and compare parameters for molecules submitted in alternative conformations and for users to flag problems with specific molecules. Parameter generation Lennard Jones parameters refined against experimental solvation and pure liquid properties.

ATB parametrisation and validation is performed using a single-range 1. Automated QM and MM energy minimised structure comparison.

Automated calculation of solvation free energies restricted. An extended and generalized mmCIF format incorporating a complete description of all force field parameters including units.

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