Re: [AMBER] QMMM with Gaussian 09 not writing structures in mdcrd

From: David A Case <>
Date: Fri, 8 Nov 2013 07:16:58 -0500

On Fri, Nov 08, 2013, Claire Coderch Boué wrote:
> I have reused the input that I was using for QMMM with DFTB and LCOD and I
> have modified it according to the inputs in the test folder of the AMBER
> distribution. Its runnin for 10 ps with nstlim = 10000 and dt = 0.001
> and printing in the mdcrd with ntwx=100. So at the end of the
> simmulation I have a mdcrd file with 100 structures, one for each of
> the LCOD steps. But now as my calculations proceed
> I'm not getting more than 1 structure in the mdcrd (when there should be at
> least 4). I'm pasting the input file at the end of the message.

This is not quite clear. Is the job still running? Because of buffering,
you may not see all the structures until the job is complete.

If that is not the problem, do the usual debugging: reduce both nstlim and
ntwx by a factor of 100 (say) and see if you get the desired outputs.


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Received on Fri Nov 08 2013 - 04:30:04 PST
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