RE: [AMBER] multisander error

From: Ross Walker <ross.rosswalker.co.uk>
Date: Mon, 12 Jan 2009 14:51:48 -0800

Hi Justine,

> " getting new box info from bottom of inpcrd"
> Is the last line of one of the output files. ?

If that is all the information in the output files, I.e. none of them
produced any more than this then that could suggest that your specification
of NTX in your input file and the value of NTB specifying periodic
boundaries is not consistent with what is in your inpcrd / restart file. Are
these periodic boundary simulations?

Can you run a single simulation outside of the multisander framework? You
may need to tweak your input slightly but you should verify that you can run
a straight MD simulation with the same inputs (as close as you can) to make
sure this is okay before switching to a multisander run where errors can get
lost in obscure places.

All the best
Ross


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Received on Wed Jan 14 2009 - 01:15:45 PST
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