[gmx-users] table command
yang.he at mavs.uta.edu
Tue Oct 28 01:44:18 CET 2008
Sorry to bother you again. I just change my table file a little by adding more values into the file and then I use the command;
mdrun -table table_nonbond.xvg
it shows :
Library file tablep.xvg not found in current dir nor in default directories.
(You can set the directories to search with the GMXLIB path variable)
What is the problem?
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] On Behalf Of Mark Abraham [Mark.Abraham at anu.edu.au]
Sent: Monday, October 27, 2008 3:48 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] table command
He, Yang wrote:
> Hi all users,
> I just use the command mdrun -table table_nonbond.xvg to run the table file but it always shows that
> Fatal error:
> Tables in file table_nonbond.xvg not long enough for cut-off:
> should be at least 1.900000 nm
> Actually, I have listed all the values up to 2.000nm in the file so I get a little confused about this error;
> Can anyone of you give me some suggestions?
Compare your file with the ones in the distribution in
share/gromacs/top/*xvg, or with those generated with mdrun -debug
without attempting to use your own table.
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