Dear Votca Users, I found the error message coming from. Sorry about the question.
Thank you very much. Best regards, Changwoon Jang On Mon, Feb 1, 2016 at 12:08 PM, Chang Woon Jang <[email protected]> wrote: > Dear Votca Users, > > I would like to run bonded IBI for a polymer system. I followed the > hexane bonded IBI tutorial. > > I have four bead types (A, B, C, D). The number of bonded types is four as > follow. > > A-B : A and B are bonded > C-D : C and D are bonded > A-B-A : A and B and A are angled > C-D-C : C and D and C are angled > > I created a cg.xml file containing including all information ABbond, > CDbond, ABAangle. and CDCangle. > > In the settings.xml file, I also indicated and matched those information > in cg.xml file for bond and angle. > > <bonded> > <!-- name of the interaction --> > <name>ABbond</name> > <min>0.48</min> > <max>0.59</max> > <step>0.002</step> > <inverse> > <!-- target distribution --> > <target>ABbond.dist.tgt</target> > <gromacs> > <table>table_b1.xvg</table> > </gromacs> > </inverse> > </bonded> > <bonded> > <bonded> > <!-- name of the interaction --> > <name>CDbond</name> > <min>0.30</min> > <max>0.60</max> > <step>0.002</step> > <inverse> > <!-- target distribution --> > <target>CDbond.dist.tgt</target> > <gromacs> > <table>table_b2.xvg</table> > </gromacs> > </inverse> > </bonded> > <bonded> > <!-- name of the interaction --> > <name>ABAangle</name> > <min>1.2</min> > <max>3.1</max> > <step>0.02</step> > <inverse> > <!-- target distribution --> > <target>ABAangle.dist.tgt</target> > <gromacs> > <table>table_a1.xvg</table> > </gromacs> > </inverse> > </bonded> > <bonded> > <!-- name of the interaction --> > <name>CDCangle</name> > <min>0.8</min> > <max>3.1</max> > <step>0.02</step> > <inverse> > <!-- target distribution --> > <target>CDCangle.dist.tgt</target> > <gromacs> > <table>table_a2.xvg</table> > </gromacs> > </inverse> > </bonded> > > > When I just run as csg_inverse --options settings.xml, it just terminated. > IBI and bonded_IBI in hexane tutorials are fine with the command > csg_inverse --options settings.xml. > > Also, other non bonded IBI for my system is just fine and run smoothly. > > Would you please give me a comment for this? > > Thank you. > > Best regards, > Changwoon Jang, > > -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
