Re: [AMBER] Problem with A08 tutorial, solvateBox error

From: Kenneth Huang <>
Date: Thu, 14 Jan 2016 09:36:17 -0500


You don't need a leaprc for constant pH run per se, since it's set in the
input file for sander.

I think WATBOX216 was changed to TIP3PBOX from Amber12 onwards, so try it

solvatebox mol TIP3PBOX 10



On Thursday, January 14, 2016, Elisa Pieri <> wrote:

> 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.
> Elisa
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Received on Thu Jan 14 2016 - 07:00:04 PST
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