Free Energy Capabilities via the PLUMED plugin

DL_POLY_4 supports a native integration with PLUMED - http://www.plumed.org/. PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling ^48,116 and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both FORTRAN and C/C++ codes.

Using PLUMED can be as simple as adding the keyword plumed in your CONTROL file. By default the input file for PLUMED is called PLUMED and shall be placed in the same place as your other DL_POLY_4 input files. Once DL_POLY_4 runs by default OUTPUT.PLUMED will be generated in addition to the normal PLUMED and DL_POLY_4 output files. The default names of the files can be changed by using input and log parameters with the plumed keyword (see Section The CONTROL File).

Note

This feature should be considered as young rather than mature, so please report any bugs and provide feedback regarding its improvements.

Note

To use the PLUMED functionality within DL_POLY_4 one must further ensure that DL_POLY_4 is cross-compiled with it.