[AMBER] Problem with A08 tutorial, solvateBox error

From: Elisa Pieri <elisa.pieri90.gmail.com>
Date: Thu, 14 Jan 2016 13:41:12 +0100

Dear all,

I just installed AmberTools15 and completed the first tutorials. I am
proceeding on the tutorial A08, but I am issuing problems with tleap.

First of all, I don't have a leaprc file, and I would like to have
suggestions from you on how to create one that would be ok for a
costant pH MD run on a protein containing a chromofore.

Then, I get an error from solvateBox:

> solvateBox mol WATBOX216 10
solvateBox: Argument #2 is type String must be of type: [unit]
usage: solvateBox <solute> <solvent> <buffer> [iso] [closeness]

I tried to source leaprc.ff14SB, which also loads the solvents.lib,
but the error is still there.

Can you help me? Please be very basic in your answers.


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Received on Thu Jan 14 2016 - 05:00:06 PST
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