Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aeuo_v1_0.tar.gz(1845 Kbytes)
Manuscript Title: MonteGrappa: An iterative Monte Carlo program to optimize biomolecular potentials in simplified models
Authors: G. Tiana, F. Villa, Y. Zhan, R. Capelli, C. Paissoni, P. Sormanni, E. Heard, L. Giorgetti, R. Meloni
Program title: MonteGrappa
Catalogue identifier: AEUO_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 186(2015)104
Programming language: C.
Computer: Any computer with C compilers.
Operating system: Linux, unix, OSX.
RAM: Bytes depends on the size of the system, typically 4GB
Keywords: Monte Carlo methods, Force fields, Coarse-grained models.
PACS: 87.15.A-.
Classification: 3, 16.1.

External routines: gsl, MPI (optional)

Nature of problem:
Optimize an interaction potential for coarse-grained models of biopolymers based on experimental data expressed as averages of conformational properties.

Solution method:
Iterative Monte Carlo sampling coupled with minimization of the chi2 between experimental and back-calculated data making use of a reweighting algorithm.

Running time:
Hours to days, depending on the complexity of the problem.