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correct C7 in Ethanol example for USER-FEP. update logs

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This commit is contained in:
Axel Kohlmeyer
2021-03-03 05:36:42 -05:00
parent 4b66c1e570
commit 21dd629acf
8 changed files with 2225 additions and 2255 deletions
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2
examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane
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@ -26,7 +26,7 @@ Masses
7 12.0112 7 12.0112
8 1.00797 8 1.00797
Pair Coeffs # lj/class2/coul/long Pair Coeffs # hybrid
1 lj/class2/coul/long 0.054 4.01 1 lj/class2/coul/long 0.054 4.01
2 lj/class2/coul/long 0.054 4.01 2 lj/class2/coul/long 0.054 4.01

4
examples/USER/fep/C7inEthanol/fep01/in.insertion
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@ -12,7 +12,7 @@ improper_style class2
pair_modify mix sixthpower tail yes pair_modify mix sixthpower tail yes
special_bonds lj/coul 0 0 1 special_bonds lj/coul 0 0 1
read_data data.init_conf_without_heptane read_data data.init_conf_with_heptane
pair_coeff 1 6 lj/class2/coul/long/soft 0.054 4.01 0.0 pair_coeff 1 6 lj/class2/coul/long/soft 0.054 4.01 0.0
pair_coeff 2 6 lj/class2/coul/long/soft 0.054 4.01 0.0 pair_coeff 2 6 lj/class2/coul/long/soft 0.054 4.01 0.0
@ -47,7 +47,7 @@ fix ADAPT all adapt/fep 10 &
atom charge 8 v_q3 & atom charge 8 v_q3 &
after yes after yes
thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 thermo_style custom step temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
thermo_modify line one thermo_modify line one
thermo 100 thermo 100

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examples/USER/fep/C7inEthanol/fep01/log.insertion Normal file
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examples/USER/fep/C7inEthanol/fep01/log.lammps
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2
examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane
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@ -26,7 +26,7 @@ Masses
7 12.0112 7 12.0112
8 1.00797 8 1.00797
Pair Coeffs # lj/class2/coul/long Pair Coeffs # hybrid
1 lj/class2/coul/long 0.054 4.01 1 lj/class2/coul/long 0.054 4.01
2 lj/class2/coul/long 0.054 4.01 2 lj/class2/coul/long 0.054 4.01

2
examples/USER/fep/C7inEthanol/fep10/in.deletion
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@ -47,7 +47,7 @@ fix ADAPT all adapt/fep 10 &
atom charge 8 v_q3 & atom charge 8 v_q3 &
after yes after yes
thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 thermo_style custom step temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
thermo_modify line one thermo_modify line one
thermo 100 thermo 100

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examples/USER/fep/C7inEthanol/fep10/log.deletion Normal file
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examples/USER/fep/C7inEthanol/fep10/log.lammps
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