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

Justin A. Lemkul jalemkul at vt.edu
Wed Oct 26 16:22:49 CEST 2011

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 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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