I have been trying to reproduce the table_*.xvg files in the propane
tutorial.
I obtained the bond potentials using csg_boltzmann:
The following are parts of the "bond.pot.ib" and "bond.xml" files:
"bond.pot.ib"
0.152097 21.2962 5895.79
0.152405 19.4769 2445.97
...
0.165675 0.0496598 149.931
0.165983 0.0142966 80.4637
0.166292 0 17.5345
0.1666 0.00347479 -44.5805
0.166909 0.0275138 -110.011
...
0.180178 20.7073 -2300.42
0.180487 21.1912 -3816
"bond.xml"
<cg>
<inverse>
<program>gromacs</program>
<gromacs>
<pot_max>1e8</pot_max>
<table_end>3</table_end>
<table_bins>0.002</table_bins>
</gromacs>
</inverse>
</cg>
I have done the following command to obtain the table_*.xvg file:
csg_call --options bond.xml --ia-type bonded convert_potential gromacs
bond.pot.ib table_b1.xvg
and read previous suggestions to Sergio for example concerning ibi
(https://groups.google.com/forum/#!msg/votca/OSaBKQTR7C0/wLAXmbGxw74J)
but I still can't get my table_b1.xvg to match the one in the
tutorial. I would really appreciate any help to resolve this issue.
Whilst the minimum point coincides, the right and left sides of the
potentials are very steep.
How is it that the tutorial file intercepts the vertical axis at
6677.89???
0.000000 6677.890000 0
0.001000 6595.820000 0
0.002000 6514.250000 0
I have tried to modify the bin size in the bond.xml and changed the
pot_max value but my table_b1.xvg file is still different??? I surely
have to be doing something wrong, please help me.
Thanks.
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