[gmx-users] Re: Dihedral Constraints

[bharat gupta]

Thanks for the reply . Is it possible to calculate the dihedral energy of
certain residues, like in my case for turn residues ??.. How can that be
done

This another question is regarding energy minimization. Suppose, I minimize
the the protein solvated in water, the energy value that I get is for the
whole system or for the protein alone. If it's for the system then how can
I get the energy for the protein alone.

On Thu, Jun 14, 2012 at 10:48 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 6/13/12 9:44 PM, bharat gupta wrote:
>
>> Hi,
>>
>> I wanted to simulate a beta-hairpin but with the dihedral angle of the
>> turn
>> residues constrained as per my wish for eg phi angle should not 60 and psi
>> should be 90. Can anybody tell me how can I do this ??
>>
>>
> http://www.gromacs.org/**Documentation/How-tos/**Dihedral_Restraints<http://www.gromacs.org/Documentation/How-tos/Dihedral_Restraints>
>
> -Justin
>
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-- 
Bharat
Ph.D. Candidate
Room No. : 7202A, 2nd Floor
Biomolecular Engineering Laboratory
Division of Chemical Engineering and Polymer Science
Pusan National University
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