3D pressure field

A customised version of Gromacs for the calculation of local pressure fields is available at ftp.gromacs.org. It is not meant for actual simulation, but rather for post-simulation trajectory analysis using the -rerun option of mdrun. Currently, it is not parallelised so you have to run it on only one CPU.

If you use the code, please cite:

Ollila et al. (2009) 3D Pressure Field in Lipid Membranes and Membrane-Protein Complexes. Phys. Rev. Lett. 102: 078101 [DOI: 10.1103/PhysRevLett.102.078101]

Here are some useful tools for the analysis of the resulting local pressure field grid:

pressure-tools.tar.gz

If you have further question, you can contact either Samuli Ollila (This email address is being protected from spambots. You need JavaScript enabled to view it.) or Martti Louhivuori.