tpbconv


Main Table of Contents

VERSION 3.0
Tue 24 Jul 2001


Description

tpbconv can edit run input files in two ways.

1st. by creating a run input file for a continuation run when your simulation has crashed due to e.g. a full disk, or by making a continuation run input file. Note that a frame with coordinates and velocities is needed, which means that when you never write velocities, you can not use tpbconv and you have to start the run again from the beginning.

2nd. by creating a tpx file for a subset of your original tpx file, which is useful when you want to remove the solvent from your tpx file, or when you want to make e.g. a pure Ca tpx file. WARNING: this tpx file is not fully functional.

Files

optionfilenametypedescription
-s topol.tpr Input Generic run input: tpr tpb tpa
-f traj.trr Input, Opt. Full precision trajectory: trr trj
-n index.ndx Input, Opt. Index file
-o tpxout.tpr Output Generic run input: tpr tpb tpa

Other options

optiontypedefaultdescription
-[no]h bool no Print help info and quit
-[no]X bool no Use dialog box GUI to edit command line options
-nice int 0 Set the nicelevel
-time real -1 Continue from frame at this time (ps) instead of the last frame
-extend real 0 Extend runtime by this amount (ps)
-until real 0 Extend runtime until this ending time (ps)
-[no]unconstrained bool yes For a continuous trajectory, the constraints should not be solved before the first step (default)


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