gmx convert-tpr [-s [<.tpr/.gro/...>]] [-n [<.ndx>]] [-o [<.tpr/.gro/...>]] [-extend <time>] [-until <time>] [-nsteps <int>] [-[no]zeroq]
gmx convert-tpr can edit run input files in three ways.
1. by modifying the number of steps in a run input file
(nsteps=-1 means unlimited number of steps)
2. 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
Note that you may need to use
-nsteps -1 (or similar) to get
this to work.
WARNING: this .tpx file is not fully functional.
3. 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 to specify input files:
-n[<.ndx>] (index.ndx) (Optional)
File containing additional index groups
Options to specify output files:
-o[<.tpr/.gro/…>] (tprout.tpr) (Optional)
Extend runtime by this amount (ps)
Extend runtime until this ending time (ps)
Change the number of steps remaining to be made
Set the charges of a group (from the index) to zero