Re: [AMBER] ligand_preparation_general_rule

From: David Case <>
Date: Wed, 3 Oct 2018 11:50:35 +0000

On Wed, Oct 03, 2018, Antonio Amber Carlesso wrote:

> > *3E4 = loadmol2 kira.mol2*
> Error: Error from the parser: syntax error

Aargh! I spoke too soon in my previous post. The parsing problem only comes
when the unit name is entirely digits (like "313"). I'm unable to reproduce
the behavior you report above:

> 3R0 = loadmol2 3R0.mol2
Loading Mol2 file: ./3R0.mol2
Reading MOLECULE named 3R0
> list

I'm not even sure what questions to ask to narrow down the problem. I guess
it might help to know which version of AmberTools you are using, and what
OS and compiler. Can you try running this example on a different computer?
Can you think of anything that is odd about your installation?

[Aside: it would still be nice if the syntax for loadMol2 matched that for
loadOff, but only if that turns out to be easy to do....]


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Received on Wed Oct 03 2018 - 05:00:02 PDT
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