1<cg> 2 <non-bonded> 3 <name>A-A</name> 4 <type1>A</type1> 5 <type2>A</type2> 6 <min>0</min> 7 <max>1.4</max> 8 <step>0.01</step> 9 <inverse> 10 <target>A-A.dist.tgt</target> 11 <do_potential>0</do_potential> 12 <post_update>cibi</post_update> 13 <post_update_options> 14 <cibi> 15 <do>1</do> 16 </cibi> 17 </post_update_options> 18 <post_add>acc_convergence</post_add> 19 <post_add_options> 20 <convergence> 21 <weight>1</weight> 22 <what>dist</what> 23 </convergence> 24 </post_add_options> 25 <gromacs> 26 <table>table_A_A.xvg</table> 27 </gromacs> 28 </inverse> 29 </non-bonded> 30 31 <non-bonded> 32 <name>B-B</name> 33 <type1>B</type1> 34 <type2>B</type2> 35 <min>0</min> 36 <max>1.4</max> 37 <step>0.01</step> 38 39 <inverse> 40 <target>B-B.dist.tgt</target> 41 <do_potential>0</do_potential> 42 <post_update>cibi</post_update> 43 <post_update_options> 44 <cibi> 45 <do>1</do> 46 </cibi> 47 </post_update_options> 48 <post_add>acc_convergence</post_add> 49 <post_add_options> 50 <convergence> 51 <weight>1</weight> 52 <what>dist</what> 53 </convergence> 54 </post_add_options> 55 <gromacs> 56 <table>table_B_B.xvg</table> 57 </gromacs> 58 </inverse> 59 </non-bonded> 60 61 <non-bonded> 62 <name>A-B</name> 63 <type1>A</type1> 64 <type2>B</type2> 65 <min>0</min> 66 <max>1.4</max> 67 <step>0.01</step> 68 <inverse> 69 <target>A-B.dist.tgt</target> 70 <do_potential>0</do_potential> 71 <post_update>cibi</post_update> 72 <post_update_options> 73 <cibi> 74 <do>1</do> 75 </cibi> 76 </post_update_options> 77 <post_add>acc_convergence</post_add> 78 <post_add_options> 79 <convergence> 80 <weight>1</weight> 81 <what>dist</what> 82 </convergence> 83 </post_add_options> 84 <gromacs> 85 <table>table_A_B.xvg</table> 86 </gromacs> 87 </inverse> 88 </non-bonded> 89 90 91 <inverse> 92 <kBT>2.49435300</kBT> 93 <initial_configuration>maindir</initial_configuration> 94 <program>gromacs</program> 95 <gromacs> 96 <equi_time>0</equi_time> 97 <table_bins>0.002</table_bins> 98 <pot_max>1000000</pot_max> 99 <table_end>5.0</table_end> 100 </gromacs> 101 <filelist>grompp.mdp topol.top table.xvg index.ndx</filelist> 102 <iterations_max>150</iterations_max> 103 <cleanlist>traj.xtc</cleanlist> 104 <method>ibi</method> 105 </inverse> 106</cg> 107