Thanks, Christoph. Before csg_inverse, the force is still very high even after several em steps on conf_cg.gro. But, my atomistic trajectory was well-equilibrated.
I am not not sure how to get the force within tolerance for a CG geometry. Should I equilibrate the atomistic trajectory more, and start from scratch? Regards, Souvik On Wednesday, 14 August 2019 20:40:19 UTC+8, Souvik Chakraborty wrote: > > Dear group members, > > While running csg_inverse to get non-bonded potential, I get the following > error in inverse.log: > > Fatal error: > 1 of the 4500 bonded interactions could not be calculated because some > atoms > involved moved further apart than the multi-body cut-off distance (1.5 nm) > or > the two-body cut-off distance (1.5 nm), see option -rdd, for pairs and > tabulated bonds also see option -ddcheck > > > ###################################################################### > > How to solve this error? Is there any way to customize the 'gmx mdrun' > command inside the scripts? > > > Another issue: How to include exclusions in topol.top? > (I have created the file exclusions.txt, and included it in topol.top. > But, csg_inverse cannot find it) > > > Thanks in advance! > > -Souvik > > -- 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 view this discussion on the web visit https://groups.google.com/d/msgid/votca/4c072f72-e174-4fc1-8e36-fe4ce9b65092%40googlegroups.com.
