sugar-puckering

This repository contains

1. a variant of the gromos 45a4 force field for carbohydrates, which improves puckering free energies J. Chem. Phys. 133, 095104 (2010). The files include Gromacs topologies for all hexopyranoses (alpha and beta: Glc, Gal, Man, All, Tal, Gul, Alt, Ido) including the corrected parametrization reported in J. Chem. Phys. 134, 149901 (2011)

2. the code (CP_reconstruct.c) used to reconstruct the atomic positions of 6-membered rings, given the Cremer-Pople coordinates as input. The program computes also Strauss-Pickett out-of-plane dihedrals.

3. Some notes (CPinversion.pdf) on how to recover atomic coordinates from Cremer-Pople ones