[gmx-users] How to build 1-4 pairs tables for -tablep in mdrun?

Mark Abraham Mark.Abraham at anu.edu.au
Sun May 6 03:44:37 CEST 2012

On 5/05/2012 11:39 PM, Marcelo Lopez wrote:
> Hi, all, I'm still confused about how to set up 1-4 interaction tables
> for tabulated non-bonding potentials when using the -tablep option in
> mdrun.
> The specific question is:
> How must I specify the 1-4 interaction in those tables? How many
> columns and with what?

I suggested places to look for this information in answer to this 
question more than a week ago. 
http://lists.gromacs.org/pipermail/gmx-users/2012-April/070856.html Your 
reply addressed only another part of the discussion. Why are you asking 
the same question again without appearing to have used the help you've 
been given?

> My primary goal is to set all the 1-4 interactions equal to zero. I
> have some 1-4 pairs that aren't involved in dihedrals, that means that
> setting up
> nrexcl = 3
> and
> gen-pairs = no
> isn't enough

In what sense? I suggested in that thread that you look at the contents 
of the .log files to see if any Coulomb 1-4 interactions exist, but 
you've not replied. Bald assertions that something doesn't work are 
likely to get people who might help to assume that the most likely 
explanation is that you're doing something wrong.


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