Dlpoly
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Contents |
Description
DL_POLY is a package of subroutines, programs and data files, designed to facilitate molecular dynamics simulations of macromolecules, polymers, ionic systems and solutions on a distributed memory parallel computer.
Manual
Installation
3.02
DLPOLY 3.02 has been built using the Intel compiler, OpenMPI 1.2.2 and the torque TM library. The executable is available in /apps/dlpoly/3.02/intel/ompi/exe/dlpoly-ompi.
3.07
There is a new version of dlpoly installed here:
/apps/dlpoly/3.07/execute/DLPOLY.Y
The MACROMOL utility has also been compiled, and is located here:
/apps/dlpoly/3.07/utility/MACROMOL/filledt.x
The ffgen is also installed in the execute directory.
Sample PBS Submission Script
The sample PBS script can now be found on the PBS Sample Job Scripts page.
