[gmx-users] Re: x2top
Vitaly V. Chaban
vvchaban at gmail.com
Tue Mar 23 13:10:07 CET 2010
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
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