[gmx-users] Topology file and itp file

[lan hoa Trinh]

Dear All,
I am modelling a system of spherical beads (which I named as Fi) which only
repulsive each other. I would highly appreciate if some one can have a look
at the following topology which I created:
(ficoll1.top)
[ defaults ]
 ;nbfunc comb-rule gen-pairs
           1           1 no


[ atomtypes ]
  ;name  mass     charge   ptype c10       c12
 Fi     6.000    0.000 A    0.000   14000

 [ moleculetype ]
 ;name   nrexcl
 Ficoll           0

 [atoms]
 ;nr  type  resnr residue atom  cgnr charge  mass
     1  Fi       1  Fi  Fi       1   0.000   6.000


[ system ]
; name
Ficoll

[molecules]
; name    number
Ficoll     64

I also created another topology:
(ficoll2.top)

[ defaults ]
 ;nbfunc comb-rule gen-pairs
           1           1 no

#include "fi.itp"

[ system ]
; name
Ficoll

[molecules]
; name    number
Ficoll     64

where fi.itp is the following:
[ atomtypes ]
  ;name  mass     charge   ptype c10       c12
 Fi     6.000    0.000 A    0.000   14000

 [ moleculetype ]
 ;name   nrexcl
 Ficoll           0

 [atoms]
 ;nr  type  resnr residue atom  cgnr charge  mass
     1  Fi       1  Fi  Fi       1   0.000   6.000

I expected that the simulation with the 2 topology files should gave the
same results but they gave the different results,

I don't understand what is wrong here.
Thank you very much in advance.
Best regards,
*Lan Hoa*