Simulation input files and trajectory files for Aβ42-bound mutant γ-secretase system (E333A-NCT)

<p dir="ltr">I have uploaded all the necessary input files I used to run the LiGaMD3 simulations along with the combined trajectory file and initial PDB structure file.</p><p dir="ltr">Topology File: sys-protein.prmtop (AMBER Format)</p><p dir="ltr">Combined Trajectory File: prod-combined-image-1000.nc obtained from combining all five independent replicates (2000ns each) together with a stride of 1000 ps/frame.</p><p dir="ltr">PDB File: sys-protein-amber.pdb (Initial coordinate file without lipid, ions and water)</p><p dir="ltr">LiGaMD3 equilibration input file: md.in</p><p dir="ltr">LiGaMD3 production input file: gamd-restart.in and md-restart.in</p>