Dear Votca Users,
I am trying to do fmatch for the liquid epoxy polymers containing two
types of molecules, 1) Epoxy, 2) Jeffamine-D230 (curing agent).
I successfully created trajectory file for 20ns using gromacs. The
atomistic topology files (top and tpr) were also created.
What I have done is
1) Run 20ns for the system(15000 atoms)
2) copy fmatch.xml from the one from the csg_tutorials.
3) Run -> csg_fmatch --top topol.tpr --trj traj.trr --begin 2000 --option
fmatch.xml --cg "DGA.xml;J230.xml"
There are A and B types in the DGA.xml, C and D types in the J230.xml.
I tested A-A, B-B, C-C, D-D in the fmatch.xml file separately. The
following is the example of A-A case. The CG-CG.force file was written but
all values are "nan". B-B, C-C, and D-D cases are the same as nan. I have
tried to reduce step and increase <frames_per_block> numbers but the
results are same. Would you give me any comments for fixing this situation?
I visualized the simulation trajectories (traj.trr). It seems nothing wrong
with that.
<cg>
<fmatch>
<constrainedLS>false</constrainedLS>
<frames_per_block>5</frames_per_block>
</fmatch>
<!-- example for a non-bonded interaction entry -->
<non-bonded>
<!-- name of the interaction -->
<name>CG-CG</name>
<!-- types involved in this interaction -->
<type1>A</type1>
<type2>A</type2>
<!-- dimension + grid spacing of tables for calculations -->
<min>0</min>
<max>1.54</max>
<step>0.01</step>
<fmatch>
<min>0.3</min>
<max>1.00</max>
<step>0.001</step>
<out_step>0.0001</out_step>
</fmatch>
</non-bonded>
</cg>
Thank you very much for your comments.
Best regards,
Changwoon Jang
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