Dear all, I performed an IBI iteration of non_bonded interaction on 400 hexane molecules using VOTCA and Lammps, After 1000 steps of iteration, there is still no convergence. I have tried to modify parameters such as cutoff, table_bins, scaling, etc.. The following is a comparison of the target and the fitted radial distribution function of one pair of beads . Would you please let me know what could be the reason? Thanks. Regards, Zhou
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<cg> <!-- example for a non-bonded interaction entry --> <non-bonded> <!-- name of the interaction --> <name>1-1</name> <!-- types involved in this interaction --> <type1>1</type1> <type2>1</type2> <!-- dimension + grid spacing of tables for calculations --> <min>3.2</min> <max>19.7</max> <step>0.1</step> <inverse> <!-- target distribution (rdf) --> <target>1-1.dist.tgt</target> <do_potential> 1 0 </do_potential> <post_update>smooth</post_update> <post_update_options> <splinesmooth> <step>1</step> </splinesmooth> <smooth> <iterations>4</iterations> </smooth> <scale>0.1</scale> </post_update_options> <post_add>acc_convergence</post_add> <post_add_options> <convergence> <weight>0.2</weight> <what>dist</what> </convergence> </post_add_options> <lammps> <!-- name of the table for lammps run --> <table>1-1.table</table> <table_begin>0.5</table_begin> <table_bins>0.002</table_bins> </lammps> </inverse> </non-bonded> <non-bonded> <!-- name of the interaction --> <name>2-2</name> <!-- types involved in this interaction --> <type1>2</type1> <type2>2</type2> <!-- dimension + grid spacing of tables for calculations --> <min>3.2</min> <max>19.5</max> <step>0.1</step> <inverse> <!-- target distribution (rdf) --> <target>2-2.dist.tgt</target> <do_potential> 0 1 </do_potential> <post_update>smooth</post_update> <post_update_options> <splinesmooth> <step>1</step> </splinesmooth> <smooth> <iterations>4</iterations> </smooth> <scale>0.1</scale> </post_update_options> <post_add>acc_convergence</post_add> <post_add_options> <convergence> <weight>0.2</weight> <what>dist</what> </convergence> </post_add_options> <lammps> <!-- name of the table for lammps run --> <table>2-2.table</table> <table_begin>0.5</table_begin> <table_bins>0.002</table_bins> </lammps> </inverse> </non-bonded> <non-bonded> <!-- name of the interaction --> <name>1-2</name> <!-- types involved in this interaction --> <type1>1</type1> <type2>2</type2> <!-- dimension + grid spacing of tables for calculations --> <min>3.2</min> <max>19.7</max> <step>0.1</step> <inverse> <!-- target distribution (rdf) --> <target>1-2.dist.tgt</target> <do_potential> 1 1 </do_potential> <post_update>smooth</post_update> <post_update_options> <splinesmooth> <step>1</step> </splinesmooth> <smooth> <iterations>4</iterations> </smooth> <scale>0.1</scale> </post_update_options> <post_add>acc_convergence</post_add> <post_add_options> <convergence> <weight>0.2</weight> <what>dist</what> </convergence> </post_add_options> <lammps> <!-- name of the table for lammps run --> <table>1-2.table</table> <table_begin>0.5</table_begin> <table_bins>0.002</table_bins> </lammps> </inverse> </non-bonded> <!-- general options for inverse script --> <inverse> <!-- 300*0.00831451 lammps units --> <kBT>2.4944</kBT> <!-- use lammps as simulation program --> <program>lammps</program> <!-- lammps specific options --> <lammps> <!-- program or mpi instruction !--> <command> lmp_serial </command> <!-- lammps script to run !--> <script>input.in</script> <!-- topology to be used by csg_stat !--> <topol>topol.xml</topol> <!-- traj file created by lammps !--> <traj>traj.dump</traj> <conf>model.txt</conf> <conf_out>hex.out.data</conf_out> </lammps> <post_update>smooth</post_update> <!-- some options for the post update scripts --> <post_update_options> <splinesmooth> <step>0.4</step> </splinesmooth> <smooth> <iterations>4</iterations> </smooth> </post_update_options> <map>mapping.xml</map> <initial_configuration>maindir</initial_configuration> <!-- these files are copied for each new run --> <filelist> model.txt input.in topol.xml bond_12.table angle_121.table </filelist> <!-- do so many iterations --> <iterations_max>1000</iterations_max> <!-- ibi: inverse boltzmann imc: inverse monte carlo --> <method>ibi</method> <!-- scaling parameter for the update--> <scale>0.1</scale> <convergence_check> <type>default</type> <limit>0.1</limit> </convergence_check> <average> <steps>10</steps> </average> </inverse> </cg>
