Nilesh Dhumal wrote:
Hello,
I am trying to do equilibration for my system (solvent + solute). I am
geting the following error. If I run solvent and solute molecules
separately, its run well. For mixture I am getting following error.
What this error means.
Fatal error:
1 of the 22334 bonded interactions could not be calculated because some
atoms involved moved further apart than the multi-body cut-off distance
(0.8 nm) or the two-body cut-off distance (1 nm), see option -rdd, for
pairs and tabulated bonds also see option -ddcheck
Search the list archive. This has been asked and answered several times, so
you'll likely find something useful. Also, take mdrun's advice and read about
the options it's telling you.
-Justin
NIlesh
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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