On 23/11/10 09:43, leila separdar wrote:
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?
Telling what errors come out would help.
[ 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
interactions).
--
Massimo Sandal, Ph.D.
http://devicerandom.org
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