TO run MD for one nano second what values to setin perameter files for nsteps=? and what values for output control to set?
nsteps = ?
dt = ?
; Output control
nstxout = ?
nstvout = ?
nstxtcout =?
nstenergy =?
nstlog = ?
Ronald Rodrigues Moura
Basically, the length of the simulation is calculated (in ps) using: dt * nsteps. Therefore:
nsteps = 500000 ;
dt = 0.002 ; 2 fs
2 * 500000 = 1000 ps (1 ns)
I usually leave the other parameters with its default values (5000).
0 votes
0 thanks
- Badges
- Science topic
Similar questions and discussions