Re: [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

--


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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[gmx-users] helix dihedral constraint

[Sanku M]

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.
 I am using gromacs4.0.7
Thanks
Sanku-- 
gmx-users mailing listgmx-users@gromacs.org
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