gb-fb15

For the MD simulation of liquid-crystalline DPPC bilayers.

GMX simulation

1 ns of NPT dynamics, assuming you are in the root of this repository and GMX is in your PATH

cd gromacs
grompp -f npt.mdp -c ic.gro -p lipid.top -o ic_npt.tpr
mdrun -deffnm ic_npt

Details

10.1021/acs.jctc.6b00801