We are happy to announce that the Computational Modeling Core has made an XSEDE gateway available for its GAAMP: General Automated Atomic Model Parameterization force field server.
All-atom force fields are mathematical objects constructed from simple analytical functions parameterized to approximate the Born-Oppenheimer potential energy surface and reproduce known experimental observables. Parameters for the all-atom additive non-polarizable potential functions are currently available for amino acids, nucleic acids and common phospholipids. But accurate potential functions are also required for a growing number of novel molecules. Benoît Roux’s group at the University of Chicago has developed this Force Field Server for automatically generating testing and validating the all-atom nonpolarizable force fields used in MD simulations based on quantum mechanical (QM) calculations.
This GAAMP gateway is developed to help XSEDE users in using GAAMP for automated force field parameterization, based on the power of XSEDE computing resources. Currently, the trestles.sdsc.edu interface is being utilized. An interface for Blacklight users will be ready soon as well.