Hi !! You can add following lines in the inverse tag <post_add>convergence</post_add>
Chandan -- Chandan kumar Choudhury NCL, Pune INDIA On Fri, Jan 3, 2014 at 7:48 AM, xiaowu759 <[email protected]> wrote: > Dear VOTCAers, > I try to obtain the bonded CG potentials from sd simulation of a single > chain in vacuum using the IBI method, for which the VOTCA-1.3-dev is > employed. In the options.xml file, no non-bonded part is defined. > Consequently, some errors come up as given below. How to deal with this > problem, please? Thanks a lot for any reply. > Best regards, > Chaofu Wu > > error message: > # convergence_check_default.sh: No convergence file found! > # Have you added convergence to the postadd list of at least one > interaction? > # For details see the logfile /home/xiaowu759/Workshop/inverse.log > > options.xml: > <cg> > <bonded> > > <name>bond_AA</name> > <min>0.24</min> > <max>0.34</max> > <step>0.002</step> > <inverse> > > <target>bond_AA.dist.tgt</target> > <gromacs> > > table_b0.xvg > > </gromacs> > </inverse> > </bonded> > <bonded> > > <name>bond_AB</name> > <min>0.26</min> > <max>0.30</max> > <step>0.002</step> > <inverse> > > <target>bond_AB.dist.tgt</target> > <gromacs> > > table_b1.xvg > > </gromacs> > </inverse> > </bonded> > <bonded> > > <name>angle_AAA</name> > <min>1.2</min> > <max>3.1</max> > <step>0.02</step> > <inverse> > > <target>angle_AAA.dist.tgt</target> > <gromacs> > > table_a0.xvg > > </gromacs> > </inverse> > </bonded> > <bonded> > > <name>angle_AAB</name> > <min>1.2</min> > <max>3.1</max> > <step>0.02</step> > <inverse> > > <target>angle_AAB.dist.tgt</target> > <gromacs> > > table_a1.xvg > > </gromacs> > </inverse> > </bonded> > <bonded> > > <name>dihedral_AAAA</name> > <min>-3.1</min> > <max>3.1</max> > <step>0.02</step> > <inverse> > > <target>dihedral_AAAA.dist.tgt</target> > <gromacs> > > table_d0.xvg > > </gromacs> > </inverse> > </bonded> > <bonded> > > <name>dihedral_AAAB</name> > <min>-3.1</min> > <max>3.1</max> > <step>0.02</step> > <inverse> > > <target>dihedral_AAAB.dist.tgt</target> > <gromacs> > > table_d1.xvg > > </gromacs> > </inverse> > </bonded> > <bonded> > > <name>dihedral_BAAB</name> > <min>-3.1</min> > <max>3.1</max> > <step>0.02</step> > <inverse> > > <target>dihedral_BAAB.dist.tgt</target> > <gromacs> > > table_d2.xvg > > </gromacs> > </inverse> > </bonded> > > <inverse> > > <kBT>4.157255</kBT> > > <program>gromacs</program> > > <gromacs> > > <equi_time>10</equi_time> > > <table_bins>0.002</table_bins> > > <pot_max>1000000</pot_max> > > <table_end>2.2</table_end> > </gromacs> > <map>map12.xml</map> > > <filelist>grompp.mdp topol.top table.xvg index.ndx</filelist> > > <iterations_max>10</iterations_max> > <convergence_check> > <type>default</type> > <limit>0.001</limit> > </convergence_check> > > <method>ibi</method> > > <log_file>inverse.log</log_file> > > <restart_file>restart_points.log</restart_file> > </inverse> > > > > -- > View this message in context: > http://votca.966470.n3.nabble.com/No-convergence-file-found-tp4024623.html > Sent from the votca mailing list archive at Nabble.com. > > -- > 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 post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/groups/opt_out. > -- 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 post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
