Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
| integrator | Leap-frog35 |
| time step | 2 fs |
| cut-off electrostatics | 1.4 nm |
| electrostatics method | particle mesh Ewald36 |
| Fourier spacing | 0.2 nm |
| cut-off scheme | Verlet37 |
| dispersion correction | energy and pressure |
| neighbor list update | 10 steps |
| thermostat | v-rescale38 |
| thermostat relax. time | 0.5 ps |
| barostat | semi-isotropic Berendsen39 |
| pressure | 1.013 bar |
| barostat time constant | 10 ps |
| constraints | all bonds |
| water model | TIP3P40 |
