Thanks Tamas,
I will have a look on this.
Best,
Baptiste
Le 04/09/2020 à 15:55, Tamas Hegedus a écrit :
It is.
--
Pseudo code:
sel1 = u.select_atoms...
sel2 = u.select_atoms... # it is important to make the selection out
of the loop
for t in u.trajectory:
d = numpy.norm(sel1.
It is.
--
Pseudo code:
sel1 = u.select_atoms...
sel2 = u.select_atoms... # it is important to make the selection out of
the loop
for t in u.trajectory:
d = numpy.norm(sel1.center_of_geometry - sel2...)
--
dihedral is somwhat more complex:
SEL = "resid %i and name %s"
C0
