[gmx-users] Warning: 1-4 interaction at distance larger than (value)
David van der Spoel
spoel at xray.bmc.uu.se
Wed Oct 24 20:00:13 CEST 2001
On Wed, 24 Oct 2001, David L. Bostick wrote:
>I get a 1-4 interaction warning in my simulation. I minimize the system
>and bring the temperature up slowly to a target in increments of 50K. It
>runs for a while, but the warning eventually occurs again.
>Standard error says "turn on -debug for more information". However using
>-debug in grompp gives ALL 1-4 interactions. Does anyone know of a simple
>way to single out 1-4 interactions that violate the distance cutoff.
It means mdrun -debug
Otherwise you probably have an error in your topology, an incosistency
between topology and coordinates, or very large forces for some (for me)
unknown reason... Is this still on your big IBM computer?
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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