Automated conformational energy fitting for force-field development.

ABSTRACT: We present a general conformational-energy fitting procedure based on Monte Carlo simulated annealing (MCSA) for application in the development of molecular mechanics force fields. Starting with a target potential energy surface and an unparametrized molecular mechanics potential energy surface, an optimized set of either dihedral or grid-based correction map (CMAP) parameters is produced that minimizes the root mean squared error RMSE between the parametrized and targeted energies. The fitting is done using an MCSA search in parameter space and consistently converges to the same RMSE irrespective of the randomized parameters used to seed the search. Any number of dihedral parameters can be simultaneously parametrized, allowing for fitting to multi-dimensional potential energy scans. Fitti

SUBMITTER: Guvench O 

PROVIDER: S-EPMC2864003 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature