Improved angle potentials
- Last Updated: Wednesday, 02 August 2017 14:26
The restricted bending potential is now available in standard GROMACS. It is angle type number 10, see also the manual. This makes the special code referred to below unnecessary. The description of the potential is still valid.
Here you find a customized version of Gromacs with our improved angle potentials for CG simulations, together with example input files: TORSION-WEB.zip
Please consult the readme-file for a detailed explanation on using these potentials, and the following manuscript in which the methods have been introduced:
M. Bulacu, N. Goga, W. Zhao, G. Rossi, L. Monticelli, X. Periole, D.P. Tieleman, S.J. Marrink. Improved angle potentials for coarse-grained molecular dynamics simulations. JCTC, in press, 2013. DOI:10.1021/ct400219n. abstract