Published October 2, 2024
| Version v2
Dataset
Open
MD simulations of bOG:DMPC in CHARMM36 force field
Authors/Creators
-
1.
University of Bergen
Description
CHARMM-GUI based series of simulations of beta-octyl-D-glucopyranoside (b-OG) mixed with DMPC at different dilutions. bOG:DMPC mol ratios are 1:1, 1:2, and 2:3. The only change in the force field was changing atom names from 2H2 to H2 in BOG residue to allow **gmx grompp** to recognize protons as protons when setting up constraints for bonds with hydrogens.
Simulations are performed in highly hydrated state. I can name it "more than 50 water per two acyl chains"; "water per lipid" measure doesn't work here because bOG has just a single hydrocarbon tail.
Trajectory length: 500 ns (20 ps step). T = 303 K.
In this version we add *znd files where atom names are unique (changed in a new version of BOG.itp).
Files
toppar.zip
Files
(13.2 GB)
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Additional details
Dates
- Collected
-
2024-10-02