Regenerate .cpt file

User discussions
1

GROMACS version:5.1.2
GROMACS modification: No
Dear all,
I have mistakenly delete my .cpt and _prev.cpt file for my system and I have to complete my full md run by using this .cpt file. Is there any method to regenerate the .cpt file

2

Hi,
you can extract the last frame from the trajctory file (trr or xtc) , coordinates and velocities, depending on the saving criteria you had in mdp file, and use that frame to start a new simulation.
Best regards
Alessandra

3

Thank you for the suggestion
By writing the last frame how to restart the simulation without .cpt file

4

Hi,
you can create a new tpr file with gmx grompp. See http://manual.gromacs.org/current/onlinehelp/gmx-grompp.html

’ Starting coordinates can be read from trajectory with -t . The last frame with coordinates and velocities will be read, unless the -time option is used. Only if this information is absent will the coordinates in the -c file be used. Note that these velocities will not be used when gen_vel = yes in your .mdp file. An energy file can be supplied with -e to read Nose-Hoover and/or Parrinello-Rahman coupling variables.’

Best regards
Alessandra