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Hi! I am trying to simulate a membrane with three types of molecules that I manually merged here:
The issue is when I run this command (hoping to create an 8 by 8 that is 6.4x6.4x9):
gmx genconf -f rowAB.gro -nbox 1 8 1 -o memAB.gro
It results in a rectangle that has straightened out the molecules and increased the distance between each row, making the membrane out of bounds for the box.
I’m not sure what is happening and what I can do to get a square slab that is 8 x 8 but also 6.4x6.4. Would genconf-ing the each molecule by 1 8 1 and then manually merging them be recommended? I understand that the molecules are extremely close to each other, but I thought these steric clashes would be resolved once I ran an energy minimization.
I’m not exactly sure what the best practice is here! Any advice or suggestions would be greatly appreciated.