1 .TH tpbconv 1 "Thu 26 Aug 2010" "" "GROMACS suite, VERSION 4.5"
3 tpbconv - makes a run input file for restarting a crashed run
8 .BI "\-s" " topol.tpr "
10 .BI "\-e" " ener.edr "
11 .BI "\-n" " index.ndx "
12 .BI "\-o" " tpxout.tpr "
14 .BI "\-[no]version" ""
16 .BI "\-extend" " real "
17 .BI "\-until" " real "
18 .BI "\-nsteps" " int "
24 \&tpbconv can edit run input files in four ways.
27 \&\fB 1st.\fR by modifying the number of steps in a run input file
28 \&with options \fB \-extend\fR, \fB \-until\fR or \fB \-nsteps\fR
29 \&(nsteps=\-1 means unlimited number of steps)
32 \&\fB 2nd.\fR (OBSOLETE) by creating a run input file
33 \&for a continuation run when your simulation has crashed due to e.g.
34 \&a full disk, or by making a continuation run input file.
35 \&This option is obsolete, since mdrun now writes and reads
37 \&Note that a frame with coordinates and velocities is needed.
38 \&When pressure and/or Nose\-Hoover temperature coupling is used
39 \&an energy file can be supplied to get an exact continuation
40 \&of the original run.
43 \&\fB 3rd.\fR by creating a tpx file for a subset of your original
44 \&tpx file, which is useful when you want to remove the solvent from
45 \&your tpx file, or when you want to make e.g. a pure Ca tpx file.
46 \&\fB WARNING: this tpx file is not fully functional\fR.
47 \&\fB 4th.\fR by setting the charges of a specified group
48 \&to zero. This is useful when doing free energy estimates
49 \&using the LIE (Linear Interaction Energy) method.
51 .BI "\-s" " topol.tpr"
53 Run input file: tpr tpb tpa
57 Full precision trajectory: trr trj cpt
63 .BI "\-n" " index.ndx"
67 .BI "\-o" " tpxout.tpr"
69 Run input file: tpr tpb tpa
73 Print help info and quit
75 .BI "\-[no]version" "no "
76 Print version info and quit
78 .BI "\-nice" " int" " 0"
81 .BI "\-extend" " real" " 0 "
82 Extend runtime by this amount (ps)
84 .BI "\-until" " real" " 0 "
85 Extend runtime until this ending time (ps)
87 .BI "\-nsteps" " int" " 0"
88 Change the number of steps
90 .BI "\-time" " real" " \-1 "
91 Continue from frame at this time (ps) instead of the last frame
93 .BI "\-[no]zeroq" "no "
94 Set the charges of a group (from the index) to zero
96 .BI "\-[no]vel" "yes "
97 Require velocities from trajectory
99 .BI "\-[no]cont" "yes "
100 For exact continuation, the constraints should not be applied before the first step
105 More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.