1 .TH editconf 1 "Thu 16 Oct 2008"
3 editconf - edits the box and writes subgroups
11 .BI "-mead" " mead.pqr "
12 .BI "-bf" " bfact.dat "
19 .BI "-angles" " vector "
22 .BI "-center" " vector "
23 .BI "-translate" " vector "
24 .BI "-rotate" " vector "
26 .BI "-scale" " vector "
27 .BI "-density" " real "
35 .BI "-label" " string "
37 editconf converts generic structure format to
48 The box can be modified with options
60 will center the system in the box.
66 determines the box type:
71 is a rectangular box with all sides equal
74 represents a rhombic dodecahedron and
76 is a truncated octahedron.
77 The last two are special cases of a triclinic box.
78 The length of the three box vectors of the truncated octahedron is the
79 shortest distance between two opposite hexagons.
80 The volume of a dodecahedron is 0.71 and that of a truncated octahedron
81 is 0.77 of that of a cubic box with the same periodic image distance.
88 one value for a cubic box, dodecahedron and a truncated octahedron.
96 box the size of the system in the x, y
97 and z directions is used. With
106 boxes, the dimensions are set
107 to the diameter of the system (largest distance between atoms) plus twice
108 the specified distance.
114 is only meaningful with option
117 a triclinic box and can not be used with option
128 can be selected for calculating the size and the geometric center,
129 otherwise the whole system is used.
135 rotates the coordinates and velocities.
141 aligns the principal axes of the system along the
142 coordinate axes, this may allow you to decrease the box volume,
143 but beware that molecules can rotate significantly in a nanosecond.
147 Scaling is applied before any of the other operations are
148 performed. Boxes and coordinates can be scaled to give a certain density (option
151 ). Note that this may be inaccurate in case a gro
152 file is given as input. A special feature of the scaling option, when the
153 factor -1 is given in one dimension, one obtains a mirror image,
154 mirrored in one of the plains, when one uses -1 in three dimensions
155 a point-mirror image is obtained.
158 Groups are selected after all operations have been applied.
161 Periodicity can be removed in a crude manner.
162 It is important that the box sizes at the bottom of your input file
163 are correct when the periodicity is to be removed.
169 files, B-factors can be
172 option. B-factors are read
173 from a file with with following format: first line states number of
174 entries in the file, next lines state an index
175 followed by a B-factor. The B-factors will be attached per residue
176 unless an index is larger than the number of residues or unless the
179 option is set. Obviously, any type of numeric data can
180 be added instead of B-factors.
183 a row of CA atoms with B-factors ranging from the minimum to the
184 maximum value found, effectively making a legend for viewing.
188 With the option -mead a special pdb (pqr) file for the MEAD electrostatics
189 program (Poisson-Boltzmann solver) can be made. A further prerequisite
190 is that the input file is a run input file.
191 The B-factor field is then filled with the Van der Waals radius
192 of the atoms while the occupancy field will hold the charge.
196 The option -grasp is similar, but it puts the charges in the B-factor
197 and the radius in the occupancy.
203 editconf can add a chain identifier
204 to a pdb file, which can be useful for analysis with e.g. rasmol.
207 To convert a truncated octrahedron file produced by a package which uses
208 a cubic box with the corners cut off (such as Gromos) use:
211 .B editconf -f in -rotate 0 45 35.264 -bt o -box veclen -o out
216 is the size of the cubic box times sqrt(3)/2.
220 Structure file: gro g96 pdb tpr tpb tpa
222 .BI "-n" " index.ndx"
228 Structure file: gro g96 pdb
230 .BI "-mead" " mead.pqr"
232 Coordinate file for MEAD
234 .BI "-bf" " bfact.dat"
240 Print help info and quit
242 .BI "-nice" " int" " 0"
246 View output xvg, xpm, eps and pdb files
248 .BI "-[no]ndef" "no "
249 Choose output from default index groups
251 .BI "-bt" " enum" " triclinic"
252 Box type for -box and -d:
262 .BI "-box" " vector" " 0 0 0"
263 Box vector lengths (a,b,c)
265 .BI "-angles" " vector" " 90 90 90"
266 Angles between the box vectors (bc,ac,ab)
268 .BI "-d" " real" " 0 "
269 Distance between the solute and the box
272 Center molecule in box (implied by -box and -d)
274 .BI "-center" " vector" " 0 0 0"
275 Coordinates of geometrical center
277 .BI "-translate" " vector" " 0 0 0"
280 .BI "-rotate" " vector" " 0 0 0"
281 Rotation around the X, Y and Z axes in degrees
283 .BI "-[no]princ" "no "
284 Orient molecule(s) along their principal axes
286 .BI "-scale" " vector" " 1 1 1"
289 .BI "-density" " real" " 1000 "
290 Density (g/l) of the output box achieved by scaling
293 Remove the periodicity (make molecule whole again)
295 .BI "-[no]grasp" "no "
296 Store the charge of the atom in the B-factor field and the radius of the atom in the occupancy field
298 .BI "-rvdw" " real" " 0.12 "
299 Default Van der Waals radius (in nm) if one can not be found in the database or if no parameters are present in the topology file
301 .BI "-sig56" " real" " 0 "
302 Use rmin/2 (minimum in the Van der Waals potential) rather than sigma/2
304 .BI "-[no]vdwread" "no "
305 Read the Van der Waals radii from the file vdwradii.dat rather than computing the radii based on the force field
307 .BI "-[no]atom" "no "
308 Force B-factor attachment per atom
310 .BI "-[no]legend" "no "
313 .BI "-label" " string" " A"
314 Add chain label for all residues
317 \- For complex molecules, the periodicity removal routine may break down, in that case you can use trjconv