Dear All users
I want to simulate a calcite crystal so that I should fix the bonds and angles. I did this by shake command, but I got errors,
At first I did energy minimization,
These lines are related to my run.in.nvt file:
Two comments:
1) there is not enough comprehensible information (but a lot of unrelated junk) in your email to debug this. In any case, a mailing list is not a debugging service. Most likely you are doing something wrong. There are many ways to mess up a restart. You have to systematically narrow down where the problem is. It may not be in the current run, but the previous one. If you believe lammps is at fault, you have to reproduce the faulty behavior with a minimal input that others can reproduce it.
2) there is no need at all to have multiple shake fixes. It doesn't care what molecule a constrained bond belongs to.
Axel.
Dear Axel
Thank you very much for your reply,
Yes, you are right,