[gmx-users] exclusions and dummies

[Dr. Christoph Freudenberger]

Hi there,

I was just trying to setup a box of oplsaa chcl3 using
the following itp:
[ moleculetype ]
; name  nrexcl
CHCl3     3

[ atoms ]
;   nr   type   resnr  residu  atom    cgnr    charge
     1   CCL3     1      CHCl3   CT1     1       -0.063
     2  CLCL3     1      CHCl3   Cl2     1       -0.051
     3  CLCL3     1      CHCl3   Cl3     1       -0.051
     4  CLCL3     1      CHCl3   Cl4     1       -0.051
     5   HCL3     1      CHCl3    H5     1        0.216

[ constraints ]
;  ai    aj funct        b0
     1     2     1     0.17580
     1     3     1     0.17580
     1     4     1     0.17580
     2     3     1     0.2902831
     2     4     1     0.2902831
     3     4     1     0.2902831

[ dummies4 ]
; Dummy from              funct a       b        c
5       1   2   3  4      1     0.33333 0.33333 -0.110
-----------------
After some errors i looked at the tpr with gmxdump
a found out that the exclusions for dummies are not
set automatically.
I put the exclusions into the itp manually by adding this
to the above:
[ exclusions ]
5       1   2   3  4

but i still
get way to large LJ energies. whats wrong here?

regards
-- 
------------------------------------------------
Dr. Christoph Freudenberger
Institut fuer Organische Chemie and Biochemie II
Technische Universitaet Muenchen
Lichtenbergstr. 4
D-85747 Garching, Germany

Tel.: ++49 (0)89 289 13313
Fax.: ++49 (0)89 289 13210
email: Christoph.Freudenberger at ch.tum.de
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