I am new to MD simulations. Large movements in proteins occur at microsecond or more timesteps. My question is which one is timestep dt or nsteps?
Waseem Ahmad Ansari
Saleha Hafeez
Assalam o alaikum wa rahmatullahi wa barkatuhu
hope you doing well
Your perform MD on gromacs?? nsteps show with time which denote step counting of complex.
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Fedaa Ali
Hello saleha, dt is the step size and usually is small value for the sake of the stability of the computations. and hence you should choose the number of steps (nsteps) that would give you the desired simulation time.
therefore the needed simulation time = dt *nsteps
for example if you want to perform 1ns (1000000 fs) MD simulation with step size (dt) 0.02 fs then you will need nsteps to be 5000000 step.
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