Re: AMBER: Gas-phase energies (and more)

From: David A. Case <>
Date: Sun, 28 Jan 2007 18:23:29 -0800

On Fri, Jan 26, 2007, Jason K wrote:

> Finally, does any software exist that can reliably convert from amber
> restart (given the parameter file) to internal coordinates (z-matrix) AND
> back?
> *** glibc detected *** double free or corruption: 0x00000000005a8490 ***
> Segmentation fault

It's certainly true that people doing molecular mechanics rarely use
z-matrices, so there could well be bugs in antechamber's conversions. (I'm
not aware of any other parts of the Amber suite that use z-matrices.)

So: please post the input files you are using, so that we can reproduce the
problem and try to track it down.


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Received on Wed Jan 31 2007 - 06:07:15 PST
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