Hi,
I started with a pdb file with crystalline water molecules (O atoms
only).
With the water molecules removed, leap could run successfully to build
top & crd files. However, without removing the crytalline water
molecules, leap failed. Could some let me know how I can achieve this?
Will the command "gwh" or "protonate" help?
-
Kind regards,
Jianwen
-------------------------------------
Jianwen Jiang
Department of Chemical Engineering
University of Delaware
Newark, DE 19716
-------------------------------------
Tel: (302) 831-6953
Fax: (302) 831-1048
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Received on Tue Dec 21 2004 - 00:53:00 PST
