Abstract
Coarse-grained and multi-scale simulations are widely used to study large biological systems nowadays. However, building the simulation system is not trivial in some occasions. We have developed the CHARMM-GUI PACE CG simulator for building solution, micelle, bilayer and vesicle systems using the PACE force field, a united-atom model for proteins, and Martini, a coarse-grained force field for water, ion and lipids. The qualities of the output systems are validated by simulation of various examples and comparison of the coarse-grained simulation to all-atom simulation. We expect this module to be a useful tool for modeling large, complicated systems.
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