[gmx-users] reg puuling error

[Justin A. Lemkul]

vidhya sankar wrote:
> 
> Dear Justin thank you for your previous mail When i do Steered MD , 
> During final MD i got the following message in command prompt is it 
> critical error OR may i ignore this message
> What will i do to avoid this error? I am seeing negative pull rate
> 
> Pull reference distance for group 1 is negative (-0.000002)
> 

Without seeing your .mdp settings, I can only guess.  I suspect that you're 
using pull_geometry = distance, which cannot be used for any pulling procedure 
where the reference distances change sign.  Use either direction or position 
(which will probably require other changes, i.e. setting pull_vec rather than 
pull_dim).

-Justin

-- 
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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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