1 .TH tpbconv 1 "Thu 16 Oct 2008"
3 tpbconv - makes a run input file for restarting a crashed run
11 .BI "-n" " index.ndx "
12 .BI "-o" " tpxout.tpr "
16 .BI "-runtime" " real "
18 .BI "-extend" " real "
23 tpbconv can edit run input files in four ways.
27 by modifying the number of steps in a run input file
37 (OBSOLETE) by creating a run input file
38 for a continuation run when your simulation has crashed due to e.g.
39 a full disk, or by making a continuation run input file.
40 This option is obsolete, since mdrun now writes and reads
42 Note that a frame with coordinates and velocities is needed.
43 When pressure and/or Nose-Hoover temperature coupling is used
44 an energy file can be supplied to get an exact continuation
50 by creating a tpx file for a subset of your original
51 tpx file, which is useful when you want to remove the solvent from
52 your tpx file, or when you want to make e.g. a pure Ca tpx file.
54 .B WARNING: this tpx file is not fully functional
58 by setting the charges of a specified group
59 to zero. This is useful when doing free energy estimates
60 using the LIE (Linear Interaction Energy) method.
64 Run input file: tpr tpb tpa
68 Full precision trajectory: trr trj cpt
78 .BI "-o" " tpxout.tpr"
80 Run input file: tpr tpb tpa
84 Print help info and quit
86 .BI "-nice" " int" " 0"
89 .BI "-nsteps" " int" " -1"
90 Change the number of steps
92 .BI "-runtime" " real" " -1 "
95 .BI "-time" " real" " -1 "
96 Continue from frame at this time (ps) instead of the last frame
98 .BI "-extend" " real" " 0 "
99 Extend runtime by this amount (ps)
101 .BI "-until" " real" " 0 "
102 Extend runtime until this ending time (ps)
104 .BI "-[no]zeroq" "no "
105 Set the charges of a group (from the index) to zero
107 .BI "-[no]cont" "yes "
108 For exact continuation, the constraints should not be solved before the first step