Dear Venkat and Teemu,
Thank you, that clarified the subject.
Best,
g
On 2014-07-04 06:57, Teemu Murtola wrote:
No, this is not a bug, but a result of a conscious design. Internally,
the
selections are always evaluated as sets of atoms, which are (currently)
handled as a sorted list of indices
No, this is not a bug, but a result of a conscious design. Internally, the
selections are always evaluated as sets of atoms, which are (currently)
handled as a sorted list of indices. So any basic selection operation
always results in sorted atoms. If you want something else, you can use
"permute",
Hi,
I have tried gmx gangle -g1 angle option. Its sorting the atoms specified
in the input. I think it might be a bug. gmx gangle -g1 vector -g2 vector
is doing fine.
On Thu, Jul 3, 2014 at 7:42 PM, gigo wrote:
> Hi!
> I find it impossible to calculate (some) angles between atoms using
> dynam
Hi,
Have you tried gmx gangle -g1 vector -g2 vector -group1 resname RES and
name A B -group2 resname RES and name A C
I have valid results using the above command. In fact, I didn't find any
problem with -g1 angle also.
On Thu, Jul 3, 2014 at 7:42 PM, gigo wrote:
> Hi!
> I find it impossible t
Hi!
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 ab
