Programs in Physics & Physical Chemistry
|[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.|
|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.
Iterative Monte Carlo sampling coupled with minimization of the chi2 between experimental and back-calculated data making use of a reweighting algorithm.
Hours to days, depending on the complexity of the problem.
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