[gmx-users] Help about Table.xvg

David van der Spoel spoel at xray.bmc.uu.se
Thu Dec 1 09:05:57 CET 2005

kun jiao wrote:

> Dear, Gromacs Community,
>     I am a new user of Gromacs. In my project I need to implement a 
> very complicate vdw potential. I read the gromacs manual which said I 
> need to prepare a table.xvg file.
> But I have no idea how this file looks like, and how to relate it with 
> top file ( how to specify nonbond_params ). Could anyone give me an 
> example, such as table.xvg, *.top,  *.itp ?.

in share/top you will find 6-12 etc. tables.
Basically you need
x fc(x) fc"(x) fd(x) fd"(x) fr(x) fr"(x)
fc(x) will be multiplied by charges
fd(x) by dispersion constant (C6)
fr(x) by repulsion constant (C12)

> Any suggestion is appreciate:)
> Regards,
> Kun
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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