Re: [AMBER] Packmol and Amber

From: David Case <>
Date: Wed, 25 Sep 2019 13:03:09 +0000

On Tue, Sep 24, 2019, emanuele falbo wrote:
>I managed to create an with multiple of my molecules by using
>Afterwards, I do convert the into a file.mol2 and generate the
>topology and coordinates with tleap.

Convert to a pdb file instead of mol2, and see if that helps. Be sure
that there is a TER card between each molecule in the PDB file.

Amber support for multimolecule mol2 files may be broken: almost
everything we routine use this format for is for a single molecule.

...hope this helps...dac

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Received on Wed Sep 25 2019 - 06:30:03 PDT
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