[gmx-users] Re: x2top

[Vitaly V. Chaban]

Try to use the following:
x2top -f SiO2.pdb -o SiO2.top -name SIO2 -ff oplsaa -pbc

-- 
Dr. Vitaly Chaban
http://chaban.at.ua




>
> Hi, everyone
>
> I've just tried x2top.
>
> My ffoplsaa.n2t file is as follows
>
> ;atom   atom_type       charge  mass    neighbor_N      neighbor
> distance
> O       opls_002                -0.3    15.9994 2       SI 0.160 SI
> 0.160
> O       opls_002                -0.3    15.9994 1       SI 0.160
> SI      SI               0.6    28.08   1       O 0.160
> SI      SI               0.6    28.08   2       O 0.160 O 0.160
> SI      SI               0.6    28.08   3       O 0.160 O 0.160 O 0.160
> SI      SI               0.6    28.08   4       O 0.160 O 0.160 O 0.160 O
> 0.160
>
> I entered the command below:
>
>  x2top -f SiO2.pdb -o SiO2.top -name SIO2 -ff oplsaa
>
> here's my output:
>
> chengdi at chengdi-desktop:~/Gromacs/sio2$ x2top -f SiO2.pdb -o SiO2.top -name