On Tue, Sep 24, 2019, emanuele falbo wrote:
>
>I managed to create an file.xyz with multiple of my molecules by using
>packmol.
>Afterwards, I do convert the file.xyz 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
