[gmx-users] Molecular dynamcis simualtion regarding

Justin A. Lemkul jalemkul at vt.edu
Wed Aug 18 12:59:26 CEST 2010

rekkha nivethitha wrote:
> Hi frnds,
> On running, Molecular dynamics simulation of protein-protein complex, While
> running md run, i got this error,
> *
> "Back Off! I just backed up complex_pr1.trr to ./#complex_pr1.trr.5#
> Back Off! I just backed up complex_pr1.edr to ./#complex_pr1.edr.5#
> Step 0, time 0 (ps)  LINCS WARNING
> relative constraint deviation after LINCS:


> Can u help me in, how to rectify this problem and find a suitable solution
> to the problem.

I sent a reply to this post yesterday, but it seems to have not gone through. 
Check the list archives, since this generic error has come up thousands of times 
before, as well as:


If the error persists, please provide a detailed description of how you built 
your system (actual commands) and what you've done as far as energy 
minimization, equilibration, etc.


> Thank u in advance.
> -- 
> S.T.B. Rekkha Nivethitha
> MPhil, Department of Bioinformatics,
> Structural Biology Lab,
> Bharathiar University,
> Coimbatore - 46.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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