AMBER: crosslink a residue with a small molecule

From: Eric Hu <>
Date: Wed, 21 Jan 2004 13:41:08 -0800 (PST)

Hi I want to link a residue with a small molecule for
a covalent md run. I have the pdb file for the small
molecule. I wonder if anyone can show me an example of
using crosslink in leap since I kept getting error
message such as
crossLink: Argument #2 is type Double must be of type:
usage: crossLink <res1> <connect> <res2> <connect>

Thank you!


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Received on Wed Jan 21 2004 - 21:53:01 PST
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