2013/10/23 Chandan Choudhury <[email protected]>: > Dear votca users, > > There was some stupid mistake in the topology. One of the bond interaction > was missing. After fixing, it worked like a charm. Happened to the best of us, good luck with your simulations.
> > Chandan > > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > > > On Tue, Oct 22, 2013 at 7:07 PM, Chandan Choudhury <[email protected]> > wrote: >> >> Dear votca users, >> >> I am facing the problem of incorporating the tab. potentials (bond, angles >> & nonbonded) as an input to gromacs. >> >> I have generated the potentials for a smaller system (trimer) and using it >> ot run 5-mer. >> >> The conf.gro is the CG structure and is written from the atomistic whole >> (-pbc whole) trajectory. >> >> While executing mdrun, the simulation stops after few steps. I also tried >> executing mdrun with -nt 1. Then also the simulation stops. I have attached >> the log files (md_8.log & md_1.log for 8 and 1 nodes respectively) and >> topology for reference. I have also attached the bonded potentials. >> >> The bonded potentials after reaching a value of 1.0e06, becomes flat. To >> avoid this gromacs error, do I need to increase the pot_max value. >> >> Did any one faced the similar problem? Any suggestions are welcome. >> >> Chandan >> >> >> -- >> Chandan kumar Choudhury >> NCL, Pune >> INDIA > > > -- > 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. -- Christoph Junghans Web: http://www.compphys.de -- 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.
