1 .TH gmxcheck 1 "Thu 16 Oct 2008"
3 gmxcheck - checks and compares files
10 .BI "-s1" " top1.tpr "
11 .BI "-s2" " top2.tpr "
12 .BI "-c" " topol.tpr "
14 .BI "-e2" " ener2.edr "
15 .BI "-n" " index.ndx "
19 .BI "-vdwfac" " real "
24 .BI "-lastener" " string "
26 gmxcheck reads a trajectory (
41 and prints out useful information about them.
46 checks for presence of coordinates,
47 velocities and box in the file, for close contacts (smaller than
50 and not bonded, i.e. not between
55 , all relative to the sum of both Van der Waals
56 radii) and atoms outside the box (these may occur often and are
57 no problem). If velocities are present, an estimated temperature
58 will be calculated from them.
61 If an index file is given it's contents will be sumamrized.
64 If both a trajectory and a tpr file are given (with
67 the program will check whether the bond lengths defined in the tpr
68 file are indeed correct in the trajectory. If not you may have
69 non-matching files due to e.g. deshuffling or due to problems with
70 virtual sites. With these flags, gmxcheck provides a quick check for such problems.
72 The program can compare run two input (
85 Similarly a pair of trajectory files can be compared (using the
88 option), or a pair of energy files (using the
93 For free energy simulations the A and B state topology from one
94 run input file can be compared with options
103 flag is given a LaTeX file will be written
104 consisting a rough outline for a methods section for a paper.
108 Trajectory: xtc trr trj gro g96 pdb cpt
110 .BI "-f2" " traj.xtc"
112 Trajectory: xtc trr trj gro g96 pdb cpt
114 .BI "-s1" " top1.tpr"
116 Run input file: tpr tpb tpa
118 .BI "-s2" " top2.tpr"
120 Run input file: tpr tpb tpa
122 .BI "-c" " topol.tpr"
124 Structure+mass(db): tpr tpb tpa gro g96 pdb
130 .BI "-e2" " ener2.edr"
134 .BI "-n" " index.ndx"
144 Print help info and quit
146 .BI "-nice" " int" " 0"
149 .BI "-vdwfac" " real" " 0.8 "
150 Fraction of sum of VdW radii used as warning cutoff
152 .BI "-bonlo" " real" " 0.4 "
153 Min. fract. of sum of VdW radii for bonded atoms
155 .BI "-bonhi" " real" " 0.7 "
156 Max. fract. of sum of VdW radii for bonded atoms
158 .BI "-tol" " real" " 0.001 "
159 Relative tolerance for comparing real values defined as 2*(a-b)/(|a|+|b|)
162 Compare the A and B topology from one file
164 .BI "-lastener" " string" " "
165 Last energy term to compare (if not given all are tested). It makes sense to go up until the Pressure.