| Popis: |
All runs were performed with openMM simulation engine v7 and CHARMM36 additive force field parameters obtained from MacKerell lab website (http://mackerell.umaryland.edu/charmm_ff.shtml). Conditions: T=303, 128 POPC molecules, 5120 tip3p waters, 100ns trajectory (preceded with equilibration). Gromacs-format parameters were used. Custom VdW switch was used. Heavy Hydrogen atoms (4amu) and 4 fs time step used in this simulation. These data were originally obtained for the nmrlipids.blospot.fi project. Find more details at nmrlipids.blospot.fi and https://github.com/NMRLipids/nmrlipids.blogspot.fi |
