Hi, and welcome.
2014-09-15 21:27 GMT-06:00 MSW <[email protected]>: > Hi VOTCA users, > > I have a problem when I execute the "csg_call" command and it gave the > following error: > > # ERROR: > # > # csg_get_interaction_property: Could not get 'step' for interaction with > name 'bond' from bond.xml and no default was found in > /home/VOTCA/share/votca/xml/csg_defaults.xml # > # Details can be found above > # > # > > This the command I used: > > csg_call --ia-type bond --ia-name bond --options bond.xml convert_potential > gromacs bond1_extrapolate.pot table_b1.xvg > > I already re-sample and extrapolate the potential with no problem, however > once I use csg_call to generate table_b1.xvg for the bond it gave me the > previous error. > > I attached the files I used with this post. > > I really appreciate any help. The error message basically says you need to add the 'step' property for the interaction 'bond'. You can to so by either adding "--step XXX" to your command line, e.g. $ csg_call --ia-type bond --ia-name bond --options bond.xml convert_potential gromacs --step 0.01 bond1_extrapolate.pot table_b1.xvg (see "csg_call onvert_potential gromacs --help" for more details) or add block like: <bonded> <name>bond</name> <min>0</min> <max>1.0</max> <step>0.001</step> </bonded> inside the <cg> block of your bond.xml. Cheers, Christoph > > Thanks > > Mohammad > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
