Box size fluctuations during NPT are normal, while their degree may or
may not be. In any case, your questions at the moment aren't about
Gromacs. They suggest that you need to get a better idea on what
barostats are, what they do, how they work, etc, etc.
Alex
On 9/24/2017 10:46 PM, Dilip H N wrote:
Hello,
I have ran an NPT simulation followed by NPT Production MD for different
concentrations, and after that, if i check the final .gro files of npt.gro
and nptmd.gro (the production md .gro file), the box length of nptmd.gro
is still fluctuating, for some concentrations the nptmd.gro box length is
larger than npt.gro (which i am feeling as not correct) and in some
concentrations the nptmd.gro box length is shorter than npt.gro.
Still, the box length is fluctuating...
1] How can the box length increase after NPT simulation..??
2] So, how can i fix the box length, here....??
Do i need to run for some more no of steps or time..?? [ i ran the NPT
simulation for 2 ns and NPT Production MD for 10 ns]
Any suggestions are appreciated....
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