[gmx-users] program crashes when -table option used

[Berk Hess]

>From: Dongsheng Zhang <dong at pampas.chem.purdue.edu>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] program crashes when -table option used
>Date: Fri, 14 Jul 2006 02:13:54 -0400
>
>Yang Ye,
>
>I just can't understand why the program ran fine in one way, but crashed
>in another way. If the two coordinates file are the same, how come did
>the second run give me large value of LJ_14? If it is possible, I can
>give you my two tpr file, you can do the test.
>

The large LJ_14 value could mean that a 1-4 interaction
pair went beyond the table length.
Did you get warnings about this?

What is your cut-off and table-extension?

>I used a coarse grained model, dt = 0.002. I don't think it is too large
>for a monomer.
>
>By the way, it seems David has not told us how to input multiple
>tablep.xvg files, right?

You can not have multiple tablep.xvg files.
You can only use one, which is applied to all 1-4 interactions.

Berk.