Dear Amber Dev.
In order to generate a force field and topology for a molecular crystals (which already in pdb file), and my crystal do not involve any solvent, just solid crystals, which proper steps should I follow:
1. Run antechamber on the "free" crystal structure finding resp charges fitting the gaff. Then only run UnitCell and PropPDB. Then run tleap for creating prmtop and inpcrd file.
or
2.Run UnitCell and PropPDB first, then only run antechamber and lastly execute tleap. (After running UnitCell and PropPDB then my crystal will become periodic system? Will GAFF handle this system well?)
p/s: i want to find phase transition, how large the supercell do i need to do this simulation? I have an orthorombic cell with lattice a=10.7026, b=7.2189, c=18.2617.
Regards
Min
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Received on Mon Sep 19 2011 - 11:30:02 PDT
