[gmx-users] fatal erroe in prorein-ligand comlex
jalemkul at vt.edu
Wed Dec 17 13:57:18 CET 2014
On 12/17/14 3:21 AM, Yaser Hosseini wrote:
> thank you for your replay dear justin
> after that error i can solve it with your help i got one more fatal error
> in nvt step , i do every thing that you said in your tutorial but i cant
> pass this step:
> mdrun deffnm nvt
> starting mdrun 'Protein in water'
> 50000 steps, 100.0 ps.
> step 0
> Step 14, time 0.028 (ps) LINCS WARNING
> relative constraint deviation after LINCS:
> rms 0.009678, max 0.394560 (between atoms 5800 and 5799)
> bonds that rotated more than 30 degrees:
> atom 1 atom 2 angle previous, current, constraint length
> 5800 5799 87.7 0.1140 0.1590 0.1140
> 5801 5800 57.0 0.1430 0.1569 0.1430
Also Google the error and you will turn up the million or so posts in which
people have asked the same question and gotten advice.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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