Thanks Victor. I realized it. Chandan
-- Chandan kumar Choudhury NCL, Pune INDIA On Fri, Feb 8, 2013 at 5:28 PM, Victor Ruehle <[email protected]> wrote: > Dear Chandan, > > please make sure you specify the correct order for the typenames in > table in the settings file, i.e. change > <table>table_D_B.xvg</table> > to > <table>table_B_D.xvg</table> > > Gromacs doesn't check for the swapped typenaming. > > Best, > Victor > > 2013/2/8 Chandan Choudhury <[email protected]>: > > Dear votca users, > > > > Using votca 1.2.3 with gromacs 4.5.5 > > > > I am simulating a 9 beads polymer (A-B-C-D-B-C-D-B-E)comprising 5 > different > > beads(A B C D E). > > > > Following in the entry in the grompp.mdp file > > > > ; Seperate tables between energy group pairs > > energygrp_table = A B B C C D D B B E A C A D A E C E D E A A B > B C > > C D D E E > > > > and following is the excerpt of the settings.xml file > > ...... > > <non-bonded> > > <!-- name of the interaction --> > > <name>D-B</name> > > <!-- types involved in this interaction --> > > <type1>D</type1> > > <type2>B</type2> > > <!-- dimension + grid spacing of tables for calculations --> > > <min>0</min> > > <max>1.4</max> > > <step>0.01</step> > > > > <inverse> > > <!-- target distribution (rdf), just give gromas rdf.xvg --> > > <target>D-B.dist.tgt</target> > > <!-- update cycles --> > > <do_potential>0 1 0</do_potential> > > <!-- additional post processing of dU before added to potential --> > > <post_update></post_update> > > <!-- additional post processing of U after dU added to potential > --> > > <post_add>convergence</post_add> > > <!-- inverse monte carlo specific stuff --> > > <!-- name of the table for gromacs run --> > > <gromacs> > > <table>table_D_B.xvg</table> > > </gromacs> > > </inverse> > > </non-bonded> > > ...... > > > > while when I execute > > $csg_inverse --options settings.xml > > > > > > I obtain the follwing error : > > > > Program mdrun_4.5.5, VERSION 4.5.5 > > Source code file: futil.c, line: 899 > > > > Fatal error: > > Library file table_B_D.xvg not found in current dir nor in your GMXLIB > path. > > For more information and tips for troubleshooting, please check the > GROMACS > > website at http://www.gromacs.org/Documentation/Errors > > > > > > I have defined table_D_B.xvg and not table_B_D.xvg. But table_B_D.xvg is > not > > found. What could am I doing wrong or missing something? > > > > Kidly suggest > > > > Chandan > > > > -- > > Chandan kumar Choudhury > > NCL, Pune > > INDIA > > > > -- > > 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?hl=en. > > For more options, visit https://groups.google.com/groups/opt_out. > > > > > > -- > 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?hl=en. > For more options, visit https://groups.google.com/groups/opt_out. > > > -- 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?hl=en. For more options, visit https://groups.google.com/groups/opt_out.
