Reported by Dr. Anselm Horn on the Amber mailing list:
Dear Dan,
I got an error in the Amber26 cpptraj version when using the action
command "vector" with the option "geom" to enforce geometrical centers
as described in the Amber26 manual (p. 881).
My command in cpptraj:
vector v1 mask out result.dat :1-2400 :1-400 geom
From the cpptraj output log:
[...]
Error: [vector] Not all arguments handled: [ geom ]
[...]
I had a quick look into the code ActionVector.cpp (also on github) -
maybe the option is not actively implemented, yet? Although there is a
useMass boolean variable, it seems only be set in problem cases. But I
only have a very basic knowledge about C++.
Without the "geom" option, the command ran through.
Reported by Dr. Anselm Horn on the Amber mailing list:
Dear Dan,
I got an error in the Amber26 cpptraj version when using the action
command "vector" with the option "geom" to enforce geometrical centers
as described in the Amber26 manual (p. 881).
My command in cpptraj:
vector v1 mask out result.dat :1-2400 :1-400 geom
From the cpptraj output log:
[...]
Error: [vector] Not all arguments handled: [ geom ]
[...]
I had a quick look into the code ActionVector.cpp (also on github) -
maybe the option is not actively implemented, yet? Although there is a
useMass boolean variable, it seems only be set in problem cases. But I
only have a very basic knowledge about C++.
Without the "geom" option, the command ran through.