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 <[email protected]> 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 > > -- > ==============================**========== > > Justin A. Lemkul, Ph.D. > Research Scientist > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before > posting! > Please don't post (un)subscribe requests to the list. Use the www > interface or send it to [email protected]. > Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- Bharat Ph.D. Candidate Room No. : 7202A, 2nd Floor Biomolecular Engineering Laboratory Division of Chemical Engineering and Polymer Science Pusan National University Busan -609735 South Korea Lab phone no. - +82-51-510-3680, +82-51-583-8343 Mobile no. - 010-5818-3680 E-mail : [email protected]
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