Dear Votca Users,
I haver tried to run ibi simulation with my own polymer system. The
error message is
-------------------------------------------------------
Program gmx, VERSION 5.0.8-dev-20151014-1f04b58
Source code file:
/home/chang/PACKAGE/votca/src/gromacs/src/gromacs/fileio/futil.cpp, line:
790
Fatal error:
Library file table_b1.xvg not found in current dir nor in default
directories.
(You can set the directories to search with the GMXLIB path variable)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
In my setting.xml, I did not include table_b1.xvg or table_a1.xvg. Instead,
I did include filelist section of bond and angle potentials calculated from
csg_boltzmann. I do not know why the error message complains "Library file
table_b1.xvg not found in current dir nor in default directories."
I have four types of beads (A, B, C, D). The first molecule is A-B-A
configuration and the second molecule is C-D-C configuration. Therefore, I
need include A-B and C-D bond potentials and A-B-A and C-D-C angle
potentials. As you can see my setting file, I listed those potentials in
<filelist> section.
Would you give me some advise?
<!-- general options for inverse script -->
<inverse>
<!-- 300*0.00831451 gromacs units -->
<kBT>2.49435</kBT>
<!-- use gromacs as simulation program -->
<program>gromacs</program>
<!-- gromacs specific options -->
<gromacs>
<!-- trash so many frames at the beginning -->
<equi_time>10</equi_time>
<!-- grid for table*.xvg !-->
<table_bins>0.002</table_bins>
<!-- cut the potential at this value (gromacs bug) -->
<pot_max>1000000</pot_max>
<!-- extend the tables to this value -->
<table_end>2.5</table_end>
</gromacs>
<!-- these files are copied for each new run -->
<filelist>grompp.mdp topol.top table.xvg ABAangle.xvg CDCangle.xvg
ABbond.xvg CDbond.xvg index.ndx</filelist>
<!-- do so many iterations -->
<iterations_max>500</iterations_max>
<convergence_check>
<type>default</type>
<limit>0.001</limit>
</convergence_check>
<!-- ibm: inverse biltzmann imc: inverse monte carlo -->
<method>ibi</method>
<!-- write log to this file -->
<log_file>inverse.log</log_file>
<!-- write restart step to this file -->
<restart_file>restart_points.log</restart_file>
</inverse>
Thank you very much.
Best regards,
Changwoon Jang,
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