Hi, Dear all, After force matching I try to convert my *.pot file into lammps format. According to Manual and some Tutorials I write my script like below:
<cg>
<!-- fmatch section -->
<fmatch>
<!-- use constraint LS solver -->
<constrainedLS>true</constrainedLS>
<!-- Number of frames for block averaging -->
<frames_per_block>5</frames_per_block>
</fmatch>
<non-bonded>
<!-- name of the interaction -->
<name>2-2</name>
<type1>2</type1>
<type2>2</type2>
<min>3.5</min>
<max>26</max>
<step>0.1</step>
<fmatch>
<min>3.5</min>
<max>26</max>
<step>0.15</step>
<out_step>0.01</out_step>
</fmatch>
</non-bonded>
<inverse>
<lammps>
<table_begin>1</table_begin>
<table_bins>0.02</table_bins>
<pot_max>10000</pot_max>
<table_end>10.0</table_end>
</lammps>
</inverse>
</cg>
And I used command: csg_call --options fmatch.2-2.xml --ia-name 2-2
--ia-type non-bonded convert_potential lammps --clean 2-2.pot 2-2.table
When I try to use almost same code to convert it to Gromacs format, it done
successful, for lammps there shows an ERROR:
############################################################################################################
#
#
# ERROR:
#
# do_external: subscript
#
#
/opt/votca_git_master/build/share/votca/scripts/inverse/potential_to_lammps.sh
--clean 2-2.pot 2-2.table #
# (from tags convert_potential lammps) failed
#
# Details can be found above
#
#
#
############################################################################################################
Terminated
Oringinal file is attached.
Thanks for your help
Dongze
--
You received this message because you are subscribed to the Google Groups
"votca" group.
To unsubscribe from this group and stop receiving emails from it, send an email
to [email protected].
To view this discussion on the web visit
https://groups.google.com/d/msgid/votca/a061d1a8-be5e-45ce-b37f-06cff34cac36%40googlegroups.com.
2-2.pot
Description: MS-Powerpoint presentation
fmatch.2-2.xml
Description: XML document
