45 lines
1.3 KiB
Plaintext
45 lines
1.3 KiB
Plaintext
# test script for fix mol/swap
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# initial system is 50/50 chains of type 1 and type 2
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# b/c epsilon12 is set to 1.02 (weakly same as 1/1 or 1/2) the
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# system will stay in equilibrium as a mix of both chain types
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# fix mol/swap helps this happen quickly
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# see the last 2 columns of thermo output for counts of 2 chain types
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units lj
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atom_style angle
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neighbor 0.36 bin
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neigh_modify delay 0
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pair_style lj/cut 1.1224620483
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bond_style fene
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angle_style cosine
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special_bonds lj 0.0 1.0 1.0
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read_data data.bead
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pair_coeff * * 1.0 1.0 1.1224620483
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pair_coeff 1 2 1.02 1.0 1.1224620483
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bond_coeff 1 30.0 1.5 1.0 1.0
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angle_coeff 1 1.500
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pair_modify shift yes
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variable vt1 atom type==1
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variable vt2 atom type==2
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group g1 dynamic all var vt1 every 100
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group g2 dynamic all var vt2 every 100
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variable count1 equal count(g1)
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variable count2 equal count(g2)
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timestep 0.010
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fix 1 all langevin 1.0 1.0 100.0 702547
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fix 2 all nve
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fix 3 all mol/swap 100 1 1 2 482794 1.0
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compute p all pressure thermo_temp
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thermo 1000
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thermo_style custom step temp etotal press f_3[1] f_3[2] v_count1 v_count2
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run 50000
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