1GMX-PAIRDIST(1) GROMACS GMX-PAIRDIST(1)
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6 gmx-pairdist - Calculate pairwise distances between groups of positions
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9 gmx pairdist [-f [<.xtc/.trr/...>]] [-s [<.tpr/.gro/...>]] [-n [<.ndx>]]
10 [-o [<.xvg>]] [-b <time>] [-e <time>] [-dt <time>]
11 [-tu <enum>] [-fgroup <selection>] [-xvg <enum>]
12 [-[no]rmpbc] [-[no]pbc] [-sf <file>] [-selrpos <enum>]
13 [-seltype <enum>] [-cutoff <real>] [-type <enum>]
14 [-refgrouping <enum>] [-selgrouping <enum>]
15 [-ref <selection>] [-sel <selection>]
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18 gmx pairdist calculates pairwise distances between one reference selec‐
19 tion (given with -ref) and one or more other selections (given with
20 -sel). It can calculate either the minimum distance (the default), or
21 the maximum distance (with -type max). Distances to each selection
22 provided with -sel are computed independently.
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24 By default, the global minimum/maximum distance is computed. To com‐
25 pute more distances (e.g., minimum distances to each residue in -ref),
26 use -refgrouping and/or -selgrouping to specify how the positions
27 within each selection should be grouped.
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29 Computed distances are written to the file specified with -o. If there
30 are N groups in -ref and M groups in the first selection in -sel, then
31 the output contains N*M columns for the first selection. The columns
32 contain distances like this: r1-s1, r2-s1, …, r1-s2, r2-s2, …, where rn
33 is the n’th group in -ref and sn is the n’th group in the other selec‐
34 tion. The distances for the second selection comes as separate columns
35 after the first selection, and so on. If some selections are dynamic,
36 only the selected positions are used in the computation but the same
37 number of columns is always written out. If there are no positions
38 contributing to some group pair, then the cutoff value is written (see
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41 -cutoff sets a cutoff for the computed distances. If the result would
42 contain a distance over the cutoff, the cutoff value is written to the
43 output file instead. By default, no cutoff is used, but if you are not
44 interested in values beyond a cutoff, or if you know that the minimum
45 distance is smaller than a cutoff, you should set this option to allow
46 the tool to use grid-based searching and be significantly faster.
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48 If you want to compute distances between fixed pairs, gmx distance may
49 be a more suitable tool.
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52 Options to specify input files:
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54 -f [<.xtc/.trr/…>] (traj.xtc) (Optional)
55 Input trajectory or single configuration: xtc trr cpt gro g96
56 pdb tng
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58 -s [<.tpr/.gro/…>] (topol.tpr) (Optional)
59 Input structure: tpr gro g96 pdb brk ent
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61 -n [<.ndx>] (index.ndx) (Optional)
62 Extra index groups
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64 Options to specify output files:
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66 -o [<.xvg>] (dist.xvg)
67 Distances as function of time
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69 Other options:
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71 -b <time> (0)
72 First frame (ps) to read from trajectory
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74 -e <time> (0)
75 Last frame (ps) to read from trajectory
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77 -dt <time> (0)
78 Only use frame if t MOD dt == first time (ps)
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80 -tu <enum> (ps)
81 Unit for time values: fs, ps, ns, us, ms, s
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83 -fgroup <selection>
84 Atoms stored in the trajectory file (if not set, assume first N
85 atoms)
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87 -xvg <enum> (xmgrace)
88 Plot formatting: none, xmgrace, xmgr
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90 -[no]rmpbc (yes)
91 Make molecules whole for each frame
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93 -[no]pbc (yes)
94 Use periodic boundary conditions for distance calculation
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96 -sf <file>
97 Provide selections from files
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99 -selrpos <enum> (atom)
100 Selection reference positions: atom, res_com, res_cog, mol_com,
101 mol_cog, whole_res_com, whole_res_cog, whole_mol_com,
102 whole_mol_cog, part_res_com, part_res_cog, part_mol_com,
103 part_mol_cog, dyn_res_com, dyn_res_cog, dyn_mol_com, dyn_mol_cog
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105 -seltype <enum> (atom)
106 Default selection output positions: atom, res_com, res_cog,
107 mol_com, mol_cog, whole_res_com, whole_res_cog, whole_mol_com,
108 whole_mol_cog, part_res_com, part_res_cog, part_mol_com,
109 part_mol_cog, dyn_res_com, dyn_res_cog, dyn_mol_com, dyn_mol_cog
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111 -cutoff <real> (0)
112 Maximum distance to consider
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114 -type <enum> (min)
115 Type of distances to calculate: min, max
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117 -refgrouping <enum> (all)
118 Grouping of -ref positions to compute the min/max over: all,
119 res, mol, none
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121 -selgrouping <enum> (all)
122 Grouping of -sel positions to compute the min/max over: all,
123 res, mol, none
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125 -ref <selection>
126 Reference positions to calculate distances from
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128 -sel <selection>
129 Positions to calculate distances for
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132 gmx(1)
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134 More information about GROMACS is available at <‐
135 http://www.gromacs.org/>.
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138 2019, GROMACS development team
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1432019.2 Apr 16, 2019 GMX-PAIRDIST(1)