Name
Abstract | ||
|---|---|---|
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecular dynamics (MD) codes through a simple patching procedure. This leaves the possibility for the user to exploit many different MD engines depending on the system simulated and on the computational resources available. Free-energy calculations can be performed as a function of many collective variables, with a particular focus on biological problems, and using state-of-the-art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The present software, written in ANSI-C language, can be easily interfaced with both Fortran and C/C++ codes. |
Year | DOI | Venue |
|---|---|---|
2009 | 10.1016/j.cpc.2009.05.011 | Computer Physics Communications |
Keywords | Field | DocType |
82.39.Rt,87.10.Tf,87.15.ap | Metadynamics,Umbrella sampling,Computer science,Fortran,Local Elevation,Exploit,Software,Computational science,Molecular dynamics,Plug-in | Journal |
Volume | Issue | ISSN |
180 | 10 | 0010-4655 |
Citations | PageRank | References |
57 | 4.43 | 7 |
Authors | ||
11 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Massimiliano Bonomi | 1 | 111 | 10.11 |
| Davide Branduardi | 2 | 93 | 7.84 |
| Giovanni Bussi | 3 | 112 | 10.81 |
| Carlo Camilloni | 4 | 101 | 8.71 |
| Davide Provasi | 5 | 72 | 6.96 |
| Paolo Raiteri | 6 | 57 | 4.43 |
| Davide Donadio | 7 | 57 | 4.43 |
| Fabrizio Marinelli | 8 | 258 | 20.55 |
| Fabio Pietrucci | 9 | 82 | 7.71 |
| Ricardo A. Broglia | 10 | 57 | 4.43 |
| Michele Parrinello | 11 | 127 | 15.83 |