[AMBER] amber pdb > 100,000 atoms

From: Neha Gandhi <n.gandhiau.gmail.com>
Date: Fri, 12 Aug 2016 17:53:28 +1000

Dear List,

I have a biphasic system with > 1000000 atoms and the obvious problem is
pdb files can support numbering upto 99,999 atoms. Is there a way to load
files in tleap other than pdb or mol2 format?

When I save pdb file in chimera, it will save atoms > 99999 as ****. AMBER
will complain about duplicate numbering. Programs like Discovery studio
don't even allow saving such a big pdb file. Most programs will prefer
mmCif format. How do I get around working with this issue in tleap?

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Received on Fri Aug 12 2016 - 01:00:03 PDT
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