Dear VOTCA's users, I try to obtain the bonded CG potentials using the IBI method, which is implemented in the VOTCA-1.3-dev. The target distributions are produced by running csg_stat. While running csg_inverse, the errors always come up, as given below. From these error messages, I guess that there are some disadvantages in the obtained CG potentials. How to deal with this problem, please? To get a detailed help, I upload all the files involved. Best regards, Chaofu Wu
conf.gro <http://votca.966470.n3.nabble.com/file/n4024628/conf.gro> index.ndx <http://votca.966470.n3.nabble.com/file/n4024628/index.ndx> grompp.mdp <http://votca.966470.n3.nabble.com/file/n4024628/grompp.mdp> topol.top <http://votca.966470.n3.nabble.com/file/n4024628/topol.top> settings.xml <http://votca.966470.n3.nabble.com/file/n4024628/settings.xml> cg_map.xml <http://votca.966470.n3.nabble.com/file/n4024628/cg_map.xml> table.xvg <http://votca.966470.n3.nabble.com/file/n4024628/table.xvg> bond_AA.dist.tgt <http://votca.966470.n3.nabble.com/file/n4024628/bond_AA.dist.tgt> bond_AB.dist.tgt <http://votca.966470.n3.nabble.com/file/n4024628/bond_AB.dist.tgt> angle_AAA.dist.tgt <http://votca.966470.n3.nabble.com/file/n4024628/angle_AAA.dist.tgt> angle_AAB.dist.tgt <http://votca.966470.n3.nabble.com/file/n4024628/angle_AAB.dist.tgt> dihedral_AAAA.dist.tgt <http://votca.966470.n3.nabble.com/file/n4024628/dihedral_AAAA.dist.tgt> dihedral_AAAB.dist.tgt <http://votca.966470.n3.nabble.com/file/n4024628/dihedral_AAAB.dist.tgt> dihedral_BAAB.dist.tgt <http://votca.966470.n3.nabble.com/file/n4024628/dihedral_BAAB.dist.tgt> ################################################################################ # # # ERROR: # # critical: 'mdrun -s topol.tpr -c confout.gro -o traj.trr -x traj.xtc' failed # # For details see the logfile /home/xiaowu759/Workshop/inverse.log # # # ################################################################################ The inverse.log file gives a more detail Fatal error: A tabulated bond interaction table number 1 is out of the table range: r 2.528434, between table indices 2528 and 2529, table length 2501 For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors -- View this message in context: http://votca.966470.n3.nabble.com/How-to-deal-with-the-problem-during-the-IBI-procedure-for-the-bonded-parts-tp4024628.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.
