[gmx-users] How to build 1-4 pairs tables for -tablep in mdrun?
shonytolengo at gmail.com
Sun May 6 21:50:43 CEST 2012
For sure, this wouldn't happened if the information to run all the
Gromacs features were clearly explained in the place where should be:
Next time save some words and use your time to do a better
documentation job... unless you're trying to have some advantage...
2012/5/5 Mark Abraham <Mark.Abraham at anu.edu.au>:
> 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.
> 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
>> 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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