Re: [AMBER] ligand_preparation_general_rule

From: David Case <>
Date: Tue, 2 Oct 2018 11:37:58 +0000

On Tue, Oct 02, 2018, Antonio Amber Carlesso wrote:

> Welcome to LEaP!
> (no leaprc in search path)
> Sourcing: /Users/Antonio/Desktop/amber18/dat/leap/cmd/leaprc.ff14SB

Above is quite odd: there should be no file called leaprc.ff14SB in the
directory indicated. Did you perhaps untar AmberTools18 on top of some
existing files? Or copy leaprc.ff14SB to this directory from somewhere
else? Both can lead to problems. If you *really* need leaprc.ff14SB,
look in the oldff folder.

As Bill noted, you need to "source leaprc.gaff" to get the parameters
used by antechamber.

...good luck....dac

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Received on Tue Oct 02 2018 - 05:00:02 PDT
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