[gmx-users] problem with calculating angles and dynamic selections

gigo gigo at ibb.waw.pl
Thu Jul 3 16:12:23 CEST 2014

I find it impossible to calculate (some) angles between atoms using 
dynamic selection in 'gmx gangle' command. The problem is, that the 
dynamic selection mechanism persistently sorts numbers of atoms 
specified in the input. So, if I have atoms A, B and C with ascending 
indexes, I am not able to calculate angle B-A-C - I only get value for 
A-B-C, no matter how I order them in the command line. Is there any way 
to do it without writing an index file (which I have to parse anyway, 
because the same mechanism sorts atoms in 'gmx select'...)? If not, I 
will submit a feature request on redmine - something like -nosort 

Grzegorz Wieczorek

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