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MOLPAKcposs logo
Project background DMACRYS licencing Publications Computational notes

Obtaining MOLPAK

  1. MOLPAK produces crude hypothetical packing arrangements in the most common space groups through orthorhombic.
  2. Best N (can be large) must be refined by lattice E minimization.  The quick way is pmin (included in package) which uses atom centered monopoles for the electrostatic part of a 3-term potential and generally does well if the atom types are not unusual and if we have good parameterization for them.  Alternatively, one can use DMACRYS for lattice E refinement, which uses distributed multipole electrostatics which can do a better job, such as for H-bonding.

How to obtain MOLPAK

MOLPAK is now Open Source, and can be downloaded from https://sourceforge.net/projects/molpak/

There is no support for this program any more.

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