gmx convert-tpr¶
Synopsis¶
gmx convert-tpr [-s [<.tpr>]] [-f [<.trr/.cpt/...>]] [-e [<.edr>]] [-n [<.ndx>]] [-o [<.tpr>]] [-extend <real>] [-until <real>] [-nsteps <int>] [-time <real>] [-[no]zeroq] [-[no]vel] [-[no]cont] [-init_fep_state <int>]
Description¶
gmx convert-tpr
can edit run input files in four ways.
1. by modifying the number of steps in a run input file
with options -extend
, -until
or -nsteps
(nsteps=-1 means unlimited number of steps)
2. (OBSOLETE) 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. This option is obsolete, since mdrun now writes and reads checkpoint files. Note that a frame with coordinates and velocities is needed. When pressure and/or Nose-Hoover temperature coupling is used an energy file can be supplied to get an exact continuation of the original run.
3. 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 Calpha .tpx file.
Note that you may need to use -nsteps -1
(or similar) to get
this to work.
WARNING: this .tpx file is not fully functional.
4. by setting the charges of a specified group to zero. This is useful when doing free energy estimates using the LIE (Linear Interaction Energy) method.
Options¶
Options to specify input files:
-s
[<.tpr>] (topol.tpr)- Portable xdr run input file
-f
[<.trr/.cpt/…>] (traj.trr) (Optional)- Full precision trajectory: trr cpt tng
-e
[<.edr>] (ener.edr) (Optional)- Energy file
-n
[<.ndx>] (index.ndx) (Optional)- Index file
Options to specify output files:
-o
[<.tpr>] (tprout.tpr)- Portable xdr run input file
Other options:
-extend
<real> (0)- Extend runtime by this amount (ps)
-until
<real> (0)- Extend runtime until this ending time (ps)
-nsteps
<int> (0)- Change the number of steps
-time
<real> (-1)- Continue from frame at this time (ps) instead of the last frame
-[no]zeroq
(no)- Set the charges of a group (from the index) to zero
-[no]vel
(yes)- Require velocities from trajectory
-[no]cont
(yes)- For exact continuation, the constraints should not be applied before the first step
-init_fep_state
<int> (0)- fep state to initialize from