Re: [AMBER] packmol error

From: Gould, Ian R <>
Date: Thu, 5 Jul 2018 12:43:04 +0000

Hi Gustaf,

You may want to try AMBAT which we have developed for preparing lipid systems, it is in AT 18.


Tyrell: I'm surprised you didn't come here sooner.
Roy: It's not an easy thing to meet your maker.
Tyrell: What could he do for you?
Roy: Can the maker repair what he makes?


Professor Ian R Gould, FRSC.
Professor of Computational Chemical Biolog
Department of Chemistry
Imperial College London
Exhibition Road
Tel +44 (0)207 594 5809

On 05/07/2018, 13:38, "David A Case" <> wrote:

    On Wed, Jul 04, 2018, Gustaf Olsson wrote:
> The packmol installation bundled with amber fails to build a system with the following error
> ERROR: Packmol was unable to put the molecules
> in the desired regions even without
> considering distance tolerances.
> Which is a bit of a surprise since the packmol installation from
> “packmol” builds the same system without error. Is this expected
> behaviour?
    Thanks for the report.
    Can you provide a simple example that illustrates the problem?
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