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.
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.
