PLUMED is a plugin for free-energy calculations in molecular systems which works 
together with some of the most popular molecular dynamics codes, such as 
GROMACS, NAMD, DL_POLY, LAMMPS and the SANDER module in AMBER. It also works with the very fast 
CUDA/GPU MD code ACEMD and, more recently, it has been extended to work with ab initio
 MD codes, such as Quantum-ESPRESSO and CPMD. 
Free-energy calculations can be performed as a function of many order parameters
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. 

For more information, see:
http://www.plumed-code.org/

If you have any questions, please subscribe to plumed-users@googlegroups.com

Enjoy!

The PLUMED Developers Team


List of Files:

The most important files that provide the aforementioned functionality are contained in the "common_files" directory:

biasexchange.c  	: enables bias exchange (only GROMACS code) 
dafed.c			: The driven adiabatic free energy (d-AFED) algorithm
hills.c			: calculates the potential energy and the forces coming from Metadynamics 
metadyn.c		: main driver for metadynamics calculation, steered MD and umbrella sampling
metadyn.h		: defines structures, functions and global parameters 
ptmetad.c		: enables metadynamics correction in the MC acceptance of parallel tempering (only GROMACS code) 
read_restraint.c	: main parsing for input file
restraint.c		: calculation of the collective variables implemented 
restraint_*.c		: calculation and reading of the collective variables (see the manual)  
testderivatives.c	: finite difference driver for testing the analytical derivatives of order parameters	

INSTALLATION:
see the INSTALL file in this directory

HOW TO RUN THE TESTS (courtesy of Joost VandeVondele):
see the README file in the tests/ directory
