Hi friends,
I have been trying to solvate a molecule with DMSO by using Leap. The path
followed has been this:
i)create a residue with a unit of DMSO
ii)create a unit containing a box of 400 Monte Carlo equilibrated DMSO
molecules.
UNITDMSO = loadpdb dmsobox.pdb
iii)load the solute (I call it ff1)
iv)solvate
solvatebox ff1 UNITDMSO 12
This creates a box with the solute properly immersed in DMSO and then I save
topology and coord files for starting MD.
After a few picoseconds of MD, several solvent molecules collapse forming
aggregates of DMSO. It's a bit strange. I must have done a wrong definition of
the solvent, but I don't know where.
Thanks in advance for your help,
Blas
Received on Tue Oct 03 2000 - 17:20:58 PDT
