[gmx-users] suggestion for mk_angndx

Dallas Warren dallas.warren at vcp.monash.edu.au
Fri Sep 3 01:51:06 CEST 2004

>mk_angndx is not a very widely used tool. If you know the atom numbers
>making up your dihedral it's just as easy to write a small script to do
>it for you. Changing the tpr file should not be necessary...

Fair enough.  I was just trying to do it with the tools available.  I 
changed the tpr to get it to have only the molecule of interest in the tpr 
file, then use mk_angndx to create the index file of the dihedrals.

>If something then we maybe should merge the two programs, but I doubt
>anyone will want to put time in this...

NP, just thought I would put it out there.

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083
When the only tool you own is a hammer, every problem begins to resemble a nail.

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