output of xleap

From: Thomas Connor Bishop <bishop_at_mailhost.tcs.tulane.edu>
Date: Wed 30 Jun 1999 15:09:25 -0500

Greetings amber users,

I"m doing some docking calculations with Autodock that will be followed
up with some simulations in Amber. One of the input files for autodock
requires a pdb formatted file with charges in what is formally the
"beta" column of the pdb.

My question is: Is there a way to get xleap or leap or any other amber
utility to output a pdb file that contains this data once I have the
amber top and crd files? Or equivalently is there a way to get (x)leap
to output a sequential listing containing atomids, names, types,
coordinates, & charges on each line for a molecule that has been
constructed in (x)leap?

Thanks for any help.
Tom 



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Received on Wed Jun 30 1999 - 13:09:25 PDT
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