[gmx-users] energy minimization with position restraint

[Justin A. Lemkul]

leila karami wrote:
> how can I do energy minimization with position restraint. how I creat 
> cooresponding mdp file? what should considered except what is seen in 
> below mdp file.
> 

Reading the manual, wiki, and the many tutorials available will give you the 
background you need.  The obvious question comes to mind - did you try it?

-Justin

> define                =  -DPOSRES
> constraints         =  none
> integrator           =  steep
> nsteps               =  100
> emtol                =  2000
> emstep             =  0.01
> nstcomm           =  1
> ns_type             =  grid
> rlist                   =  1
> rcoulomb           =  1.0
> rvdw                 =  1.0
> Tcoupl              =  no
> Pcoupl              =  no
> gen_vel             =  no
> 
> 
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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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