PACKMOL creates an initial point for molecular dynamics simulations by
packing molecules in defined regions of space. The packing guarantees
that short range repulsive interactions do not disrupt the
simulations.
The package is compatible with input files of PDB, TINKER, XYZ and
MOLDY formats.
See also: ComplexMixtures.jl: A powerful package to understand
solvation structures in complex solutions. CellListMap.jl: Efficient
and customizable cell list data structure for molecular simulations
and customizable simulation analysis.
Remove WWW entries moved into port Makefiles
Commit b7f05445c00f has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner)
Add WWW entries to port Makefiles
It has been common practice to have one or more URLs at the end of the
ports' pkg-descr files, one per line and prefixed with "WWW:". These
URLs should point at a project website or other relevant resources.
Access to these URLs required processing of the pkg-descr files, and
they have often become stale over time. If more than one such URL was
present in a pkg-descr file, only the first one was tarnsfered into
the port INDEX, but for many ports only the last line did contain the
port specific URL to further information.
There have been several proposals to make a project URL available as
a macro in the ports' Makefiles, over time.
(Only the first 15 lines of the commit message are shown above )
science/packmol: Pack molecules in defined regions of space
PACKMOL creates an initial point for molecular dynamics simulations by packing
molecules in defined regions of space. The packing guarantees that short range
repulsive interactions do not disrupt the simulations.
