Dear all
While I was trying to simulate a polymer chain being pulled off a graphene layer, I equilibrated the whole system to 300 K and then minimized it. But the force of interaction between polymer chain and graphene even after minimization (computed by fix group/group command) remains to be a non - zero value. The links to code, datafile and output file are given. I would be extremely grateful to you if you could help me find out a solution for this dilemma…
code
https://drive.google.com/file/d/0BzJSfVgrfZ4Hc3E3MWtRWktCWU0/edit?usp=sharing
datafile
https://drive.google.com/file/d/0BzJSfVgrfZ4HNWh4WnBKb1gwNm8/edit?usp=sharing
output
https://drive.google.com/file/d/0BzJSfVgrfZ4HYkNLMjNSeklUT0E/edit?usp=sharing
Yours faithfully
Jeeno Jose
Dear all
While I was trying to simulate a polymer chain being pulled off a graphene
layer, I equilibrated the whole system to 300 K and then minimized it. But
the force of interaction between polymer chain and graphene even after
minimization (computed by fix group/group command) remains to be a non -
zero value. The links to code, datafile and output file are given. I would
be extremely grateful to you if you could help me find out a solution for
this dilemma....
this does not look like a LAMMPS problem, but rather a "please do my work
for me" kind of problem. this mailing list is not a service for debugging
input scripts and explaining why the physics is not the way *you* expect it
to be. on the contrary, it is the very job of a researcher (i.e. you) to
find an explanation for an observation, and do this though systematic and
logical elimination of possible sources of mistakes, until you have an
answer that is proven.
if - by chance - in that process you come across a situation where you
believe that lammps does not behave as advertised in the documentation,
please construct a small and easy/fast to run test case that highlights
this one specific behavior (without necessarily being a meaningful
production simulation), and then we can start looking into the issue.
until then, you should carefully review your simulation, improve your
understanding of the limitations of what you are doing and the methods you
are using and find out whether what you see is correct or wrong and whether
there is a problem with your simulation setup or your understanding of the
methods and/or the physics or there is the case of a bug or inconsistency
in LAMMPS.
axel.