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lammps/lib/colvars/README
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This directory has source files to build a library that LAMMPS
links against when using the USER-COLVARS package.
When you are done building this library, two files should
exist in this directory:
libcolvars.a the library LAMMPS will link against
Makefile.lammps settings the LAMMPS Makefile will import
The latter file will have settings like this (can be omitted if blank):
colvars_SYSINC =
colvars_SYSLIB =
colvars_SYSPATH =
SYSINC is for settings needed to compile LAMMPS source files
SYSLIB is for additional system libraries needed by this package
SYSPATH is the path(s) to where those libraries are
You must insure these settings are correct for your system, else
the LAMMPS build will likely fail.
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The following publication describes the principles of
the implementation of this library:
Exploring Multidimensional Free Energy Landscapes Using
Time-Dependent Biases on Collective Variables,
J. Hénin, G. Fiorin, C. Chipot, and M. L. Klein,
J. Chem. Theory Comput., 6, 35-47 (2010).
This library is the portable "colvars" module, originally interfaced
with the NAMD MD code, to provide an extensible software framework,
that allows enhanced sampling in molecular dynamics simulations.
The module is written to maximize performance, portability,
flexibility of usage for the user, and extensibility for the developer.
This library must be built with a C++ compiler, before LAMMPS is
built, so LAMMPS can link against it.
--------------
Build the library using one of the provided Makefiles or creating your
own, specific to your compiler and system. For example:
make -f Makefile.g++
If the build is successful, you should end up with a libcolvars.a file.
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