MD simulations of TOCL(TMA/Na) and TLCL(Na) in CHARMM36

Simulation of TLCL and TOCL is done in GROMACS 2024.x in fully hydrated states using standrad CHARMM-GUI protocol over 500 ns after 100 ns of pre-equilibration (not deposited). Trajectory is saved every 100 ps with velocities. Temperature 303K (v-rescale), pressure semi-isotropic 1bar (parrinello-rahman). Three systems are deposited: TLCL (33/33), NaCl (66*2+15), H2O (~45 w/P) TOCL (33/33), TMACl (66*2+11), H2O (~32 w/P) TOCL (33/33), NaCl (66*2+11), H2O (~40 w/P)