Table 1.
simulation code |
simulation time (ns) |
salt | ion parameters | water model |
time in WW state (ns) |
time in TT state (ns) |
% in WW state |
% in TT state |
---|---|---|---|---|---|---|---|---|
KCl_Dg | 2400 | 150 mM KCl | Dang | SPC/E | 265 | 381 | 11 | 16 |
KCl_JC | 600 | 150 mM KCl | Joung and Cheatham |
SPC/E | 330 | 0 | 55 | 0 |
Na—Bsc | 1200 | Na+ | parm99 | TIP3P | 225 | 643 | 19 | 54 |