"hydrogen bonds and [GRK]phi[grk]/[GRK]psi[grk] angles.",
"That bit is fitted",
"to an ideal helix around the [IT]z[it]-axis and centered around the origin.",
- "Then the following properties are computed:[PAR]",
- "[BB]1.[bb] Helix radius (file [TT]radius.xvg[tt]). This is merely the",
- "RMS deviation in two dimensions for all C[GRK]alpha[grk] atoms.",
- "it is calculated as [SQRT]([SUM][sum][SUB]i[sub] (x^2(i)+y^2(i)))/N[sqrt] where N is the number",
- "of backbone atoms. For an ideal helix the radius is 0.23 nm[BR]",
- "[BB]2.[bb] Twist (file [TT]twist.xvg[tt]). The average helical angle per",
- "residue is calculated. For an [GRK]alpha[grk]-helix it is 100 degrees,",
- "for 3-10 helices it will be smaller, and ",
- "for 5-helices it will be larger.[BR]",
- "[BB]3.[bb] Rise per residue (file [TT]rise.xvg[tt]). The helical rise per",
- "residue is plotted as the difference in [IT]z[it]-coordinate between C[GRK]alpha[grk]",
- "atoms. For an ideal helix, this is 0.15 nm[BR]",
- "[BB]4.[bb] Total helix length (file [TT]len-ahx.xvg[tt]). The total length",
- "of the",
- "helix in nm. This is simply the average rise (see above) times the",
- "number of helical residues (see below).[BR]",
- "[BB]5.[bb] Helix dipole, backbone only (file [TT]dip-ahx.xvg[tt]).[BR]",
- "[BB]6.[bb] RMS deviation from ideal helix, calculated for the C[GRK]alpha[grk]",
- "atoms only (file [TT]rms-ahx.xvg[tt]).[BR]",
- "[BB]7.[bb] Average C[GRK]alpha[grk] - C[GRK]alpha[grk] dihedral angle (file [TT]phi-ahx.xvg[tt]).[BR]",
- "[BB]8.[bb] Average [GRK]phi[grk] and [GRK]psi[grk] angles (file [TT]phipsi.xvg[tt]).[BR]",
- "[BB]9.[bb] Ellipticity at 222 nm according to Hirst and Brooks.",
- "[PAR]"
+ "Then the following properties are computed:",
+ "",
+ " * Helix radius (file [TT]radius.xvg[tt]). This is merely the",
+ " RMS deviation in two dimensions for all C[GRK]alpha[grk] atoms.",
+ " it is calculated as [SQRT]([SUM][sum][SUB]i[sub] (x^2(i)+y^2(i)))/N[sqrt] where N is the number",
+ " of backbone atoms. For an ideal helix the radius is 0.23 nm.",
+ " * Twist (file [TT]twist.xvg[tt]). The average helical angle per",
+ " residue is calculated. For an [GRK]alpha[grk]-helix it is 100 degrees,",
+ " for 3-10 helices it will be smaller, and ",
+ " for 5-helices it will be larger.",
+ " * Rise per residue (file [TT]rise.xvg[tt]). The helical rise per",
+ " residue is plotted as the difference in [IT]z[it]-coordinate between C[GRK]alpha[grk]",
+ " atoms. For an ideal helix, this is 0.15 nm.",
+ " * Total helix length (file [TT]len-ahx.xvg[tt]). The total length",
+ " of the",
+ " helix in nm. This is simply the average rise (see above) times the",
+ " number of helical residues (see below).",
+ " * Helix dipole, backbone only (file [TT]dip-ahx.xvg[tt]).",
+ " * RMS deviation from ideal helix, calculated for the C[GRK]alpha[grk]",
+ " atoms only (file [TT]rms-ahx.xvg[tt]).",
+ " * Average C[GRK]alpha[grk] - C[GRK]alpha[grk] dihedral angle (file [TT]phi-ahx.xvg[tt]).",
+ " * Average [GRK]phi[grk] and [GRK]psi[grk] angles (file [TT]phipsi.xvg[tt]).",
+ " * Ellipticity at 222 nm according to Hirst and Brooks."
};
static gmx_bool bCheck = FALSE, bFit = TRUE, bDBG = FALSE, bEV = FALSE;
static int rStart = 0, rEnd = 0, r0 = 1;