[gmx-users] .top files

Pedro Alexandre Lapido Loureiro paloureiro at biof.ufrj.br
Fri Oct 11 18:39:43 CEST 2002


After using the topol.top files of the DPPC benchmark, I was wondering:
1)what is the meaning of "#define FF_GROMACS" ?
2)the normal LJ interactions are not explicitly written in this top file, so the
program must calculate C(6)ij and C(12)ij (and the 1-4 interactions,also, as
long as generate pairs = yes).
Suppose I want to use such an extended topology file for my own system: will
this extra calculation deteriorate the performance of the program?



Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

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