Re: [AMBER] 10. QM/MM/MD g09 interface issues, now tleap

From: David Case <>
Date: Mon, 19 Dec 2016 08:16:23 -0500

On Sun, Dec 11, 2016, David Poole wrote:

> So, it appears that tLeap has a few issues reading in the correct name
> for the metal centers, reading only the first letter of the atomic
> symbol.

Sorry if I missed the earlier part of this thread. Can you provide a small
example of the tleap error? What happens when it mis-reads the element?

> so the interface wrote nulls to the g09 input which caused it to die.

This sounds like the problem is with sander, not tleap (since sander is the
code that writes the g09 input). In either case, having a specific example
would help--we do external QM/MM calculations with two-letter atomic symbols
routinely, so it would help to have some specifics here.


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Received on Mon Dec 19 2016 - 05:30:02 PST
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