[gmx-users] .itp for simple atom
devicerandom at gmail.com
Tue Nov 23 14:28:22 CET 2010
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
Massimo Sandal, Ph.D.
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