> solvateBox wat TIP3PBOX 8.0 8.0 8.0
> Solute vdw bounding box: 3.726 3.695 3.537
> Total bounding box for atom centers: 19.726 19.695 19.537
> Solvent unit box: 18.774 18.774 18.774
> Total vdw box size: 3.726 3.695 3.537 angstroms.
> Volume: 48.683 A^3
> Total mass 18.016 amu, Density 0.615 g/cc
> Added 0 residues.
This seems like a bug, however if the following works you should have
a cubic box within 1A, since your solute dimensions are roughly cubic:
> solvateBox wat TIP3PBOX 8.0
Bill
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Feb 08 2010 - 10:30:02 PST
