GROMACS version: 2023
GROMACS modification: No
Hi,
I have a uniform medium system in a periodic box of 6.01 nm × 6.01 nm × 6.01 nm. After running gmx densmap three times, here are the results.
The One:
Command line:
gmx densmap -f pro.xtc -s pro.tpr -n bulk.ndx -od check1.dat -xmin 0 -xmax 2 -b 100000 -e 200000
...
Select a group: Selected 7: 'SPE'
Last frame 20000 time 200000.000
The maximum density is 31.993681 (nm^-3)
The Second:
Command line:
gmx densmap -f pro.xtc -s pro.tpr -n bulk.ndx -od check1.dat -xmin 2 -xmax 4 -b 100000 -e 200000
...
Select a group: Selected 7: 'SPE'
Last frame 20000 time 200000.000
The maximum density is 32.243793 (nm^-3)
The Third:
gmx densmap -f pro.xtc -s pro.tpr -n bulk.ndx -od check1.dat -xmin 0 -xmax 4 -b 100000 -e 200000
...
Select a group: Selected 7: 'SPE'
Last frame 20000 time 200000.000
The maximum density is 62.486565 (nm^-3)
The number density results show that when the x-range (xmax - xmin) is 4, the value is twice that of when the x-range is 2. Why is this the case?