[gmx-users] SHAKE and LINCS

[Justin A. Lemkul]

Ricardo O. S. Soares wrote:
> Hello everyone,
> 
> which one is used by default in case I do not provide any of them in the 
> mdp file for molecular dynamics?
> 

You'll have to define "any of them," because if you do not specify the 
"constraints" keyword in the .mdp file, then no constraints are used.  If you 
are indeed specifying some sort of constraints, LINCS is probably default.  You 
can see for yourself in the mdout.mdp file.

-Justin

> Thanks!
>  
> 
> 
> ---
> 
>  
> 
> Ricardo O. S. Soares , MsC.
> Group of Biological Physics - Department of Physics & Chemistry
> Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São 
> Paulo.
> Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São Paulo,  Brazil.
> Phone: +55 16 36024840.
> 
> 
> ross_usp at yahoo.com.br,rsoares at fcfrp.usp.br
> 
>  
> 
> 
> 
> 
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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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