[gmx-users] .itp for simple atom
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users