Dear Friends
I want to simulate a solution of water cantoning some salt ions, but in minimization step I receive the following error.
Bond atoms 1441 1443 missing on proc 0 at step 45
Do you have any suggestion?
Thanks alot
Saly
Dear Friends
I want to simulate a solution of water cantoning some salt ions, but in
minimization step I receive the following error.Bond atoms 1441 1443 missing on proc 0 at step 45
Do you have any suggestion?
after having received so many answers, you should by
now know, that providing as little information about what
you did as you do in this mail, you will not get a good response.
the short suggestion: you must have messed up. fix your input!
the long suggestion:
it looks like a case of GI-GO (i.e. garbage in, garbage out).
check your input and visualize the "path" of the atoms. some
atom seems to be moving very far in one step. that usually
means that either your potential parameters are wrong, or
your choice of coordinates is bad or that your input is otherwise
screwed up.
axel.
Dear Axel
I can simulate my system using the other force field for water(TIP3P). But using the paremetrs in the attached paper, the previous error is reciveced.
Thanks alot
Saly
MgCl2.pdf (1.84 MB)
Dear Axel
I can simulate my system using the other force field for water(TIP3P). But
using the paremetrs in the attached paper, the previous error is reciveced.
so what?
there is a ton of mistakes that you can have made transferring
the parameters. there is nobody around here with psychic abilities
and my own crystal ball is still in repair, so how should somebody
be able to tell what mistake is causing the error?
just look through the mailing list archive to see how people that
_do_ get help present their problems. certainly not by referring
to some paper and saying that "it doesn't work".
axel.