Thanks, Christoph for the suggestions. I will try to sort this out - with and without fmatch output!
Kind 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/0798deb2-b3c1-4e42-8a66-adbcabac1dbf%40googlegroups.com.
