Hi all
When I use fix shake to constraint angles, I’m getting 0 = # of frozen angles. I have used 2 types of angles, which are read from data file, and specified the same in fix shake. I re-positioned fix shake but still no luck! This is not an error. Code runs fine, but the molecule structure is all messed up.
I have used shake in some of my previous simulations, but I’m encountering this for the first time!
Thanks in advance!
Hi all
When I use fix shake to constraint angles, I'm getting 0 = # of frozen
angles. I have used 2 types of angles, which are read from data file, and
specified the same in fix shake. I re-positioned fix shake but still no
luck! This is not an error. Code runs fine, but the molecule structure is
all messed up.I have used shake in some of my previous simulations, but I'm encountering
this for the first time!Thanks in advance!
thanks for what? you told us your story, but there is no question here.
axel.
I’m sorry if I didn’t make my question clear.
Why is the number of frozen angles coming as zero? Why isn’t it constraining the angles which I specified.
I'm sorry if I didn't make my question clear.
there was no question at all. i consider it rather impolite when
people expect others to not only give an answer but also ask the
questions for them.
Why is the number of frozen angles coming as zero? Why isn't it constraining
the angles which I specified.
most likely because you did something wrong. but how should anybody
know without being a mind reader? all you provide is a vague
description of what you (think) you did.
please consider the guidelines for posting to the mailing list.
http://lammps.sandia.gov/guidelines.html
axel.
I’m so sorry again. I definitely should have gone through the guidelines thoroughly.
Below is the relevant part of my code. I’m trying to model a coarse grained DNA. PBC are employed in all directions and there’s no confinement in any direction. I wanted the angle types 1 and 2 to be constrained. When I found shake is not doing it, I just gave high values for the parameters, which of course didn’t work. I’m using lammps-28Jun14 version.
I'm so sorry again. I definitely should have gone through the guidelines
thoroughly.
...and i think you need to be reading them some more.
Below is the relevant part of my code. I'm trying to model a coarse grained
DNA. PBC are employed in all directions and there's no confinement in any
direction. I wanted the angle types 1 and 2 to be constrained. When I found
shake is not doing it, I just gave high values for the parameters, which of
course didn't work. I'm using lammps-28Jun14 version.
[...]
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But I have a total of 120 angles (including types 1 and 2). I want both of
them to be constrained. Why isn't it happening?
still nobody can tell, since without a data file it is still
impossible to reproduce it.
please also note, that you first should verify if the problematic
behavior is reproducible with the latest LAMMPS version.
I tried it with latest version of LAMMPS. Still no luck! I will mail you the data file along with in.file, if you can check.