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
>
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