Dear amber !
I have solvated a peptide with the solvent using packmol
the solvent (organic ) is not in the amber library .
I have enclosed the peptide in the solvent sphere .
Now I tried minimising the system with ntb=1 ,
but the minimization stopped , when i gave the ntb=0 , the minimization was done .
This is also the same problem like the solvateshell ? as i earlier asked or else it is possible to fix the
periodic boundary for a sphere ?
I would like to know the interaction between the solvent and the
solute is it possible to do in amber ?
thanks in advance
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Received on Mon Oct 18 2010 - 09:30:03 PDT
