Dear all,
I would like to make sure that I understand the hybrid pair_style command correctly. What I wish to do is the following:
pair_style hybrid lj/cut 1.12246152962189 morse 1.5
pair_modify shift yes
pair_coeff 1 1 lj/cut 1.0 1.0
pair_coeff 1 2 lj/cut 1.0 1.0
pair_coeff 2 2 morse 100 2 1.5
this is for one chain which contains 2 atom types. Now I would like to extend this to 10 chains, such that each chain has 2 atom types. All atom types interacting through morse should interact with each other. Within the chain the interactions remain as in the previous example, and between chains there is excluded volume interaction. I would like to make sure that the commands I am using are correct the purpose?
pair_style hybrid lj/cut 1.12246152962189 morse 1.5
pair_modify shift yes
pair_coeff 1 1 lj/cut 1.0 1.0
pair_coeff 2 2 lj/cut 1.0 1.0
pair_coeff 3 3 lj/cut 1.0 1.0
pair_coeff 4 4 lj/cut 1.0 1.0
pair_coeff 5 5 lj/cut 1.0 1.0
pair_coeff 6 6 lj/cut 1.0 1.0
pair_coeff 7 7 lj/cut 1.0 1.0
pair_coeff 8 8 lj/cut 1.0 1.0
pair_coeff 9 9 lj/cut 1.0 1.0
pair_coeff 10 10 lj/cut 1.0 1.0
pair_coeff 11 11 lj/cut 1.0 1.0
pair_coeff 11 11 morse 100.0 2.0 1.1 2.0
pair_coeff 1*10 11 lj/cut 1.0 1.0
Thank you in advance.
Dear all,
I would like to make sure that I understand the hybrid pair_style command
correctly. What I wish to do is the following:
pair_style hybrid lj/cut 1.12246152962189 morse 1.5
pair_modify shift yes
pair_coeff 1 1 lj/cut 1.0 1.0
pair_coeff 1 2 lj/cut 1.0 1.0
pair_coeff 2 2 morse 100 2 1.5
this is for one chain which contains 2 atom types. Now I would like to
extend this to 10 chains, such that each chain has 2 atom types. All atom
types interacting through morse should interact with each other. Within the
chain the interactions remain as in the previous example, and between chains
there is excluded volume interaction. I would like to make sure that the
commands I am using are correct the purpose?
no. what you have below does not match what you write.
you should also get an error message, since there are
pair interactions that are not assigned.
axel.
Dear Dr Axel,
Thank you for your reply! Strangely, the code for 10 chains did not produce error messages in this form when I tried it?
Dear Dr Axel,
Thank you for your reply! Strangely, the code for 10 chains did not produce error messages in this form when I tried it?
then perhaps pair_style hybrid has been updated to
automatically assume no interactions between pairs
of atom types that don't have an interaction defined.
nevertheless, i don't understand why you need to define
an lj atom type for each chain, if they all have the same
interactions _and_ should have repulsive only LJ-LJ
non-bonded interactions. you could just keep the definition
for one chain.
axel.
Thank you very much, Dr Axel, I understand what you mean now!
Kind Regards,
Anna