[gmx-users] helix dihedral constraint

[Justin A. Lemkul]

Sanku M wrote:
> Hi,
>  I wanted to run an atomistic  simulation where I would like to 
> constrain helicity of a helical peptide( i.e the initial configuration 
> is an ideal helix) . I was wondering whether there is a way to constrain 
> the helix dihedral angles in Gromacs. Also, if there is any other option 
> to keep the molecule helix, please let me know.

Read in the manual about dihedral restraints (not constraints).

-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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