pragya chohan wrote:
I understood that it is a periodic boundry condition problem and used
trjconv. But it writes a trajectory file. How do I make a gro file to
input it into next run
Thanks I guess I was wrong. trjconv does write gro files.
In any case, working out
how to do the restart is totally separate from any post-processing you've
done for visualization purposes.
Ya i want to post process my file and not restart it. I am using the command
trjconv -f md.gro -pbc inbox -center rect -o processed.gro
I have gromacs 3.3.1 version. Am I using the correct command. I want to put all
the water displaced back so that my initial rectangular structure is conserved.
Try it and some alternatives and see what works.
Mark
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