Published October 11, 2023
| Version v1
Dataset
Open
All-atomic simulation of DMPC bilayer with PME and with RFZ
Description
We have performed simulations of DMPC to check if the reaction-field-zero mode of calculating electrostatics is a good substitute for PME if we want to avoid PME for some reasons (e.g. for stress calculations). We started this simulation from the configuration deposited by Matti Javanainen (10.5281/zenodo.6943413). We performed two simulations of about 500 ns with the same protocol but at 313 K. Protocol for reaction-field-zero is supplemented as well. POPE simulated with the same RFZ protocol is deposited in a separate dataset (10.5281/zenodo.8435138).
Files
charmm36-jul2022-forcefield.zip
Files
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Additional details
Related works
- Cites
- Dataset: 10.5281/zenodo.6943413 (DOI)
- Dataset: 10.5281/zenodo.8435138 (DOI)