[gmx-users] position restrained minimization on the one part of a system

[Justin A. Lemkul]

Atila Petrosian wrote:
> Dear Justin
> 
> thanks for your attention
> 
> I deleted posre.itp file which pdb2gmx was created (containing all 
> solute).I made a posre.itp (containing only protein) by genrestr.
> 
> now if I use define = -DPOSRES, gromacs use from my posre.itp. is it true?
> 

Assuming you have constructed your topology correctly, yes.  Note the advice 
Mark has just sent, as well.

-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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