Hello everyone,
I am trying to set the water box size, but I failed to get what I want.
For example, I tried to put the protein in a water box with commands:
set mol box {160 160 160}
solvatebox mol TIP3PBOX 0.0
Then the box information I got is something like this:
Solute vdw bounding box: 160.000 160.000 160.000
Total bounding box for atom centers: 160.000 160.000 160.000
Solvent unit box: 18.774 18.774 18.774
Total vdw box size: 175.760 163.366 162.873 angstroms.
Volume: 4676619.621 A^3
The box size is 175.760*163.366*162.873 A3, but not 160.0*160.0*160.0 A3
which is what I expected.
Could someone tell me how and why the new box size was generated? Thanks
a lot!
All the best,
Qinghua
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jun 01 2018 - 10:30:02 PDT
