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