Dear Ray,
I’m using Reaxff for Si-O-C interactions, I’m facing minimization problem.
I’m using
units metal
atom_style full
boundary p p p
newton on
dimension 3
read_data data.mergexplor
pair_style reax/c NULL
pair_coeff * * ffield.reax.chosi C O O O O O O O O Si Si Si Si
fix 1 all qeq/reax 1 0.0 10.0 1e-6 reax/c
I’ve tried different minimization styles cd, fire…but nothing worked.
Please help me to find out error in input file
Thanks & Regards,
Venkata Pavan Kumar. Miriyala
Study the reax examples. What units command was used?
R
I have tried different unit types real and metal also, but no result.
Why use anything other than real?
It indicates you have a bad structure, or the force field is not good for your structure.
R
Just to check I’ve tried changing units.
Graphene on SiO2 structure was made by vmd merge structure
here I ve attached my data file.
Force field, I couldn’t change anything in it.
data.merged1 (1.05 MB)
Just to check I’ve tried changing units.
Graphene on SiO2 structure was made by vmd merge structure
here I ve attached my data file.
Force field, I couldn’t change anything in it.
data.merged1 (1.05 MB)
Just to check I’ve tried changing units.
Graphene on SiO2 structure was made by vmd merge structure
here I ve attached my data file.
Force field, I couldn’t change anything in it.
I’m using p p p dimensions.
will boundaries in data file effect the simulation?
I’ve changed dimensions in data file.
2960 atoms
18423 bonds
0 angles
0 dihedrals
0 impropers
13 atom types
1 bond types
0 angle types
0 dihedral types
0 improper types
-1.842000 57.103000 xlo xhi
-0.708999 58.847001 ylo yhi
-59.000000 50.000000 zlo zhi
Fix qeq/reax convergence problems have been discussed extensively on the mailing list. It usually resulted from bad dynamics (bad structure, bad setup, bad force field).
I don’t have time to check your structure and do your work for you, and it is unlikely that you will find someone to do that either. You will have check your structure by carefully visualize it.
Also, don’t try things blindly. Mailing list is not an ideal place for you to learn new stuff. It is better you find some local expert to help you.
R
Just to check I've tried changing units.
Graphene on SiO2 structure was made by vmd merge structure
here I ve attached my data file.
Force field, I couldn't change anything in it.I'm using p p p dimensions.
will boundaries in data file effect the simulation?
that is an answer that you should be able to give yourself.
I've changed dimensions in data file.
2960 atoms
18423 bonds
here is a *major* problem. you have defined explicit bonds in your
topology, but ReaxFF is a force field with implicit bonds. as has been
discussed many times on this mailing list, this kind of setup cannot work.
please take the time and talk to your adviser. you are obviously way past
your level of experience and it is in no way justifiable to make you figure
out this all on your own. neither a software manual, nor people on a
mailing list can substitute for the many gaps in your understanding on the
subject.
unless your adviser can give you a proper introduction or introduce you to
somebody (local!) that can do this, you should stop working on this. you
most certainly wore out the patience of most people on this mailing list.
axel.
Thank you Axel, Ray,
I’ll find out some local trainee or would leave this work, Thank you for bearing me.