Simulations of OMPC, SOPC, and DOPC bilayers and monolayers at three different sizes. CHARMM36 with OPC water model

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dc.contributor.affiliationInstitute of Biotechnology, University of Helsinki-Javanainen, Matti
dc.contributor.authorJavanainen, Matti
dc.date.accessioned2025-04-29T14:02:37Z
dc.date.issued2024-08-21
dc.date.issued2024-08-21
dc.descriptionSimulations of OMPC, SOPC, and DOPC bilayers and monolayers with the CHARMM36 force field and OPC water. Three system sizes are used: small ("s", 64 lipids), medium ("m", 256 lipids), and large ("l", 1024 lipids). All simulations are 1 µs long. The simulations are performed using GROMACS, and for each system the following are provided for bilayers ("BIL") and monolayers ("MONO"), separated into two tar archives, one for bilayers and one for monolayers. run input file (tpr) energy file (edr) trajectory file (xtc) checkpoint file (cpt)  final structure (gro) Additionally, the following are shared by the monolayer and bilayer, and are not included in the tar arcives. index file (ndx) topology file (top) The simulation parameter files (mdp) are provided separately for bilayers and monolayers. The molecular topologies (top) are included in TOP.tar. The CHARMM36 force field is obtained from http://mackerell.umaryland.edu/charmm_ff.shtml
dc.identifierhttps://doi.org/10.5281/zenodo.13355257
dc.identifier.urihttps://datakatalogi.helsinki.fi/handle/123456789/5251
dc.rights.licensecc-by-4.0
dc.titleSimulations of OMPC, SOPC, and DOPC bilayers and monolayers at three different sizes. CHARMM36 with OPC water model
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