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/ad305ca4-49c4-4017-9690-98f9bf8a8e6a%40googlegroups.com.
