2016-02-01 10:41 GMT-07:00 Chang Woon Jang <[email protected]>: > Dear Votca Users, > > I found the error message coming from. Sorry about the question. To help future users, what was the problem and the solution to it?
> > > 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. -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
