Hi,
2012/10/25 Marc Segovia <[email protected]>:
> Hi Everybody
>
> I am trying to create a tabulated interaction in Espresso from IBI
> potential created with Gromacs,
> to this I derive the potential with csg_resample --derivative, and
> try to couple the potential and his derivative
> with table_to_tab.pl script, but an error arise.
> It seems that is necesary to give a xml file, mapping or settings ?
Yes, just run:
$ csg_call --options ../settings.xml --ia-name CG-CG --ia-type
non-bonded convert_potential espresso
inside a step dir.
You will have to add some options to settings.xml:
<espresso>
<table>table_CG_CG.d</table>
</espresso>
inside <cg> <nonbonded> of the interaction and
<espresso>
<table_bins>0.05</table_bins>
<table_end>2.0</table_end>
</espresso>
inside <cg> <inverse>.
Christoph
> The command said that 3 arguments are needed potential derivative and output
> Could someone guide me.
>
> Many thanks, with my Best Regards
>
> Marc
>
>> ./table_to_tab.pl A-A.pot.cur A-A.pot.der AA.tab
>> csg_get_property: ENV{'CSGXMLFILE'} was undefined
>
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--
Christoph Junghans
Web: http://www.compphys.de
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