Hi all,
thanks to the mailing list i’ve managed to simulate crosslinking of poly-propylene using fix bond/create…
However, if I use the dtype option in order to induce a new dihedral type I always get the error: Fix bond/create induced too many angles/dihedrals/impropers per atom
I really dont see the origin of the problem…If I dont use dtype, all new bonds/angles and impropers are properly induced. In this case i get the following warning: WARNING: Bond/angle/dihedral extent > half of periodic box length (…/domain.cpp:877). This is something I also dont understand: If I define the maximum distance for a bond-attempt as 4.0 and the box is 14x14x14, how can the newly formed bond/angles/impropers extent half the box-length (that would be at least 7.0)
I’ve appended a little test-case, where you can reproduce the error.
Here’s the input-script:
To run it use: lammps-daily -in mdbond.in -v infile deleted.lmps -v id1 17 -v id2 69 -v cut 4.0
Molecular dynamics NVT script with class2 ff for simulated polymerization
deleted.lmps (60 KB)
mdbond.in (1.25 KB)