Hello i am new gromacs user,i have question regarding to run MD?

04 April 2015 1 6K Report

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).

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