I met a trouble in working on gromacs software.
I have RUN a energy-minimization process for 50ns.
But only the frist 10ns is enough to illustrate the question that I studied, so I neet to drop over the first frames or nsteps from 0 to 5000000 with the dt equal to 0.002fs through using the gmx trjconv.
This command with -dropover as option is needed to fulfil this task.
How to edit the file drop.xvg?
thank you, my dear friend.
There are no time units for energy minimization as it is not a dynamical process. MD simulations, however, do progress in time.
You should not be using the -dropover function as this is not what it is designed to do. The -dropover function uses an .xvg file that has a time series of some data of interest, which allows you to drop the frames that are over a given value.
What you want is very simply:
gmx trjconv -e 10000 (with other options for input and output files)
Nearly all GROMACS analysis and post-processing tools have the -b and -e flags, which allow you to set the beginning (-b) and ending (-e) times for what frames are considered.
- Badges
- Science topic