subashinik at hotmail.com
Mon Feb 6 13:06:21 CET 2017
Hi gromacs users,
I want to visualize the results of simulations using the command
gmx trjconv -s em.gro -f eq.xtc -e 1000.0 -o movie.pdb
Wish to see Protein and ligand simulations together in the pdb file.
But, when the command is given, we can either select protein group or ligand group
Before this was done,
The following commands were given
(1) gmx make_ndx -f em.gro
In this step, group No 22 was created namely Protein-ligand
(2)genrestr -f em.gro -n index.ndx -fc 500 500 500
(3) gmx grompp -f nvt.mdp -c em.gro -p complex_GMX.top -n index.ndx -o nvt.tpr
(4) gmx mdrun -deffnm nvt
However, despite typing make_ndx 1|13 (Protein-ligand), it is not reflected in the movie.pdb file.
What to do?
Can someone help?
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