[gmx-users] Convert residue coordinates to dihedral angles

[Mark Abraham]

On 01/19/11, Adam Bin Idu Jion  <g0601079 at nus.edu.sg> wrote:
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> Hi!
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> I'm simulating a 10-residue protein. My trajectory files record these residues in terms of x, y, z coordinates.
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> Can Gromacs convert these coordinates into dihedral angles for each residue?
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> For example,
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> Residue 1: SinPhi = 20, Sin Psi =25, Cos Phi = 15, Sin Phi =75
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> Residue 2: etc .. etc
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Yes. GROMACS comes with dozens of utility programs, which are grouped by category in section 7.4, discussed in the next chapter, and described individually in detail in the appendices. Do look in those places first before emailing the list - it will be faster and you'll learn more. g_chi is probably what you want.

Mark

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