Respected sir,
I am doing md simulation on gromacs and i have to perform 50 ns simulation so what kind of changes i have to perform in my .mdp file.
kindly find the attachment of .mdp file and after changes then send back it to me.
I shall be very thankful to you.
Hai Said Hassan Khan ,
For 1 ns = 1000 ps = 500000 nsteps
10 ns=10000 ps = 5000000 nsteps (500000*10)
For 50 ns = 25000000 nsteps (500000*50)
In similar way you can change as per your need.
As per your above question, you should change it on only final md run (md.mdp) file. For nvt and npt it is not necessary.
Good Luck
Martin Klvana respected sir, thanks for the reply. sir these changes are apply in all .mdp files means nvt.mdp, npt.mdp and md.mdp or only in md.mdp file?
Hai Said Hassan Khan ,
For 1 ns = 1000 ps = 500000 nsteps
10 ns=10000 ps = 5000000 nsteps (500000*10)
For 50 ns = 25000000 nsteps (500000*50)
In similar way you can change as per your need.
As per your above question, you should change it on only final md run (md.mdp) file. For nvt and npt it is not necessary.
Good Luck
Hey,
No you don't need change all the mdp files as nvt and npt files are adjusted according to system requitements, which would be appropriate for eqilibration and maintain uniformity of system. you just have to modify your final mdp file, as Lakshmanan Loganathan have explained in his answer.
Good Luck !!
Said Hassan Khan, ji & Lakshmanan Loganathan is described in a simple way please follow it. Good Luck !!!
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