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,
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