Dear all,
I am using a pair_style hybrid command as follows,
pair_style hybrid lj/cut 1.12 table linear 1000
pair_modify shift yes
pair_coeff * * lj/cut 0 0.0 0.0
pair_coeff 1 1 li/cut 1 1.0 1.12 # excluded volume
pair_coeff 2 2 lj/cut 1 0.6 0.68
pair_coeff 3 3 lj/cut 1 0.6 0.68
pair_coeff 2 3 table ssDNA_attra.table ssDNA_attraction 3.0
However, it complains that ‘Pair coeff for hybrid has invalid style’. Then when I changed it to
pair_style hybrid lj/cut 1.12 table linear 1000
pair_modify shift yes
pair_coeff * * lj/cut 0 0.0 0.0
pair_coeff 2 3 table ssDNA_attra.table ssDNA_attraction 3.0
The programme would go without problems (though unphysical). I suspect that it is because the pair_coeff cannot be defined more than once for each pair-style in the pair_hybrid command - is that true?
If it is the case, how should I change to get the thing that I want?
Best,
Sunnia
Dear all,
I am using a pair_style hybrid command as follows,
pair_style hybrid lj/cut 1.12 table linear 1000
pair_modify shift yes
pair_coeff * * lj/cut 0 0.0 0.0
pair_coeff 1 1 li/cut 1 1.0 1.12 # excluded volume
here is a typo: li/cut != lj/cut
pair_coeff 2 2 lj/cut 1 0.6 0.68
pair_coeff 3 3 lj/cut 1 0.6 0.68
pair_coeff 2 3 table ssDNA_attra.table ssDNA_attraction 3.0
However, it complains that 'Pair coeff for hybrid has invalid style'. Then
when I changed it to
pair_style hybrid lj/cut 1.12 table linear 1000
pair_modify shift yes
pair_coeff * * lj/cut 0 0.0 0.0
pair_coeff 2 3 table ssDNA_attra.table ssDNA_attraction 3.0
The programme would go without problems (though unphysical). I suspect
that it is because the pair_coeff cannot be defined more than once for each
pair-style in the pair_hybrid command - is that true?
no.
If it is the case, how should I change to get the thing that I want?
check for and fix your typos
axel.