GROMACS version: 2019.6
GROMACS modification: No
Hello everyone, I would like to submit a sequence of GROMACS commands to create separate index (.ndx) files. At present, I am using the schematic below to create the different index files.
However, I would be interested in simplifying the task to make it more efficient. Could someone please suggest an improved schematic to make it faster? More specifically, I would like to convert one block of code (from the
gmx command till
q invocation) into a single-line code. Thanks a lot for your kind assistance.
gmx make_ndx -f equilibration.gro -o seg1.ndx
> 4 & r 75-106 > name 16 SEG1 #for the just-created index > del 0-15 #clearing the pre-existing indices > q
gmx make_ndx -f equilibration.gro -o seg2.ndx
> 4 & r 111-140 > name 16 SEG2 > del 0-15 > q
gmx make_ndx -f equilibration.gro -o seg3.ndx
> 4 & r 146-181 > name 16 SEG3 > del 0-15 > q