Thanks Christoph, nice weekend regards.marc On Fri, Oct 26, 2012 at 12:36 AM, Christoph Junghans <[email protected]> wrote: > 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 >> >> -- >> You received this message because you are subscribed to the Google Groups >> "votca" group. >> To post to this group, send email to [email protected]. >> To unsubscribe from this group, send email to >> [email protected]. >> For more options, visit this group at >> http://groups.google.com/group/votca?hl=en. >> > > > > -- > Christoph Junghans > Web: http://www.compphys.de > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected]. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. >
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