Multiscaling

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AdResS simulation of MARTINI solvents

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These are the systems simulated in Zavadlav, J., Melo, M. N., Vicente Cunha, A., De Vries, A. H., Marrink, S. J., & Praprotnik, M. (2014). Adaptive resolution simulation of MARTINI solvents. Journal of Chemical Theory and Computation, using GROMACS.

• Martini water + bundled SPC: this simulation requires modifications to GROMACS 4.6.5, included in this patch. See the supporting information in the paper for details on the modifications.
• Butane: can be simulated using the standard version of GROMACS (4.6.4 was used in the paper). If the modified GROMACS version is used instead, adress_ex_forcecap should be set to the capping distance (try something between 0.1 and 0.2) instead of the capping magnitude.

The archive for each system contains the respective pre-converged thermodynamic force table.

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