[gmx-users] .itp for simple atom

[ms]

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