3D pressure field
- Details
- Created: Friday, 16 October 2009 14:04
- Last Updated: Tuesday, 22 August 2017 12:49
A customised version of Gromacs for the calculation of local pressure fields is available here. 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:
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.