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