Hi Christoph:
Thanks for your reply. I use the 'csg_call --options table.xml --ia-type
non-bonded --ia-name CG-CG convert_potential espresso CG-CG.pot tab' to
convert the coarse-grained potential(CG-CG.pot) calculated by gromacs ibi
procedure to espresso format(tab). However, I get the following error
message:
csg_get_interaction_property: Could not get 'max' for interaction with name
'CG-CG'
from table.xml and no default was found in
/home/adminuser/votca_ctp/share/votca/xml/csg_defaults.xml Details can be found
above .
在 2013年11月6日星期三UTC+8上午12时47分44秒，Christoph Junghans写道：
> 2013/11/5 郭志成 <[email protected] <javascript:>>:
> > Hi:
> >
> > I convert the csg potential files to the tab format (as read by
> espresso)
> > using table_to_tab.pl (csg_call convert_potential tab).
> >
> > However, it needed three parameters (table_to_tab.sh in_pot in_deriv_pot
> > outfile).
> >
> > The problem is that I can not understand the meaning of in_deriv_pot.
> How
> > can I obtain the in_deriv_pot?
> csg_call convert_potential tab is just the low level script, which
> need an extra file with the derivatives in it.
>
> csg_call convert_potential espresso
> should do what you want to do.
>
> >
> > I will be very appreciable for any suggestion.
> >
> > --
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>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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#Created on 2013年 07月 04日 星期四 18:13:12 CST by adminuser@adminuser-VirtualBox
#called from tag_file.sh, version 1.3-dev hgid: f112aba5f3bb
#settings file:
/home/adminuser/votca_ctp/src/csg-tutorials/methanol/ibi/1/settings.xml
#working directory:
/home/adminuser/votca_ctp/src/csg-tutorials/methanol/ibi/1/step_300
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<cg>
<!-- interaction options for inverse -->
<inverse>
<espresso>
<table>table_CG_CG.tab</table>
</espresso>
</inverse>
<max>1.54</max>
<name>CG-CG</name>
<!-- general options for inverse -->
<inverse>
<espresso>
<table_bins>0.005</table_bins>
</espresso>
</inverse>
</cg>
