[gmx-users] xx of the xxxx bonded interactions couldn't be calculated
bdmkhtn at yahoo.com
Fri Jun 7 04:00:07 CEST 2013
Recently i got this error and note from my MD2 simulation. I'm solvating
1-octanol to 1-octanol and calculating free energy differences. This is the
last step of my calculation and previous steps are looking fine. Basically i
followed Justin's free energy tutorial.
A list of missing interactions:
LJC Pairs NB of 210 missing 1
exclusions of 25308 missing 1
Molecule type '1-octanol'
the first 10 missing interactions, except for exclusions:
LJC Pairs NB atoms 3 25 global 3 25
2 of the 57736 bonded interactions could not be calculated because some
atoms involved moved further apart than the multi-body cut-off distance (1
nm) or the two-body cut-off distance (1 nm), see option -rdd, for pairs and
tabulated bonds also see option -ddcheck
Please help me and suggest any idea to solve this problem?
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