Re: [AMBER] ErrorWithLeap

From: case <>
Date: Mon, 23 Dec 2013 22:21:16 -0500

On Tue, Dec 24, 2013, JAIME RUBIO MARTINEZ wrote:
> - I am using the last version of AmberTools
> - I am trying to solvate a big protein ( dimer ) with a big box of TIP3PBOX
> - I include the scrips and data used and also the picture of the final pdb

What does the leap.log file (or stdout) say? Are there any error messages?

I don't think I've ever tried using a 35 Ang. buffer with solvate. You could
see if smaller buffers work.

I'd suggest using packmol if you really need such a big system, at least until
we can find out why tleap is failing.


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Received on Mon Dec 23 2013 - 19:30:02 PST
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