Thank you both for your suggestions.
I tried to add TER cards and create prmtop/inpcrd files, but if I check them with parmed.py, the same warning appears.
Is that a 14at15 bug, to recommend the latest version of AmberTools?
Can any fixatomorder in cpptraj, fix it?
Cheers,
Damiano
________________________________________
From: David A Case [david.case.rutgers.edu]
Sent: 07 June 2016 09:14
To: AMBER Mailing List
Subject: Re: [AMBER] setMolecules failed
On Mon, Jun 06, 2016, Damiano Spadoni wrote:
>
> I used the .pdb file of a protein surrounded by 300 oxygen molecules
> to feed in xleap,
Does the PDB file have TER cards between each of the oxygen molecules?
If not, give that a try.
....dac
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Received on Tue Jun 07 2016 - 05:30:03 PDT
