From: Dongsheng Zhang <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: Discussion list for GROMACS users <[email protected]>
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.
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