[gmx-users] 1,4-interactions and pairs...again

Robson da Silva rooliboni at gmail.com
Tue Jan 15 23:00:50 CET 2013

Hi gmx users, I'm writing a MD code and, comparing with gromacs, I have
some doubts. When I put gen-pairs=yes, fudges=0.5 and no [pairs] or
[pairtypes] directives, the program (gmx) would generate 1,4 pairs with the
parameters described in the [atomtypes] directive, right? But, at the end
of the simulation, I don't see any coul-1,4 or LJ1,4 energy values in the
.log file. The 1,4 pairs were generated in this case?


Robson da Silva
mail: rooliboni at gmail.com
MSc. in Chemistry
Universidade Federal de Santa Catarina - UFSC
Department of Chemistry
Campus Universitario
CEP 88040-900
Florianópolis, Santa Catarina - Brazil.

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