[gmx-users] .itp for simple atom

leila separdar separdar.leila at gmail.com
Tue Nov 23 10:43:37 CET 2010

I am beginner with gromacs I want to simulate a system of 100 Argon atom
with Lennard Jones force field but I do not know how to make .itp file I
have made this lines but it made error. could anybody hep me?

[ atomtypes ]
;name  at.num   mass      charge   ptype    sigma        epsilon
   AR       18    39.948     0.0        A     2.54129e-01        1.58992e-01

[ nonbond_params ]
  ; i    j func          c6           c12
; Encad uses strict combination rules, so no need for explicit parameters

[ pairtypes ]
  ; i    j func         cs6          cs12
; 1,4 interactions are calculated automatically, using fudge factors.
; (In the current version, the factors are 0.0, meaning no 1,4
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