[gmx-users] dihedral restraints in gromacs 4.0.5

[Justin A. Lemkul]

Steven Ari Beasley wrote:
> has anyone successfully incorporated dihedral angle restraints in 
> gromacs 4.0.5 protein simulation.   i can only find instructions for 
> gromacs 3.3.1, nothing in the manual. 
> 

Do these instructions not work?

http://www.gromacs.org/Documentation/How-tos/Dihedral_Restraints

> i don't know if the format is the same or whether it requires diffent 
> .mdp flags, but so far i have not been able to successfully run a 

I don't believe there have been any changes as far as .mdp keywords (dihre_tau 
might be ignored, but I can't remember at the moment).  If you post what you're 
trying and any errors that you receive or evidence that the restraints are not 
working, that would be useful in providing assistance.

-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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