[gmx-users] Re: Dihedral Constraints
bharat.85.monu at gmail.com
Thu Jun 14 04:04:24 CEST 2012
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
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:
>> I wanted to simulate a beta-hairpin but with the dihedral angle of the
>> 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 ??
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
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