correct C7 in Ethanol example for USER-FEP. update logs
This commit is contained in:
@ -26,7 +26,7 @@ Masses
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7 12.0112
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8 1.00797
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Pair Coeffs # lj/class2/coul/long
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Pair Coeffs # hybrid
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1 lj/class2/coul/long 0.054 4.01
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2 lj/class2/coul/long 0.054 4.01
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@ -12,7 +12,7 @@ improper_style class2
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pair_modify mix sixthpower tail yes
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special_bonds lj/coul 0 0 1
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read_data data.init_conf_without_heptane
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read_data data.init_conf_with_heptane
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pair_coeff 1 6 lj/class2/coul/long/soft 0.054 4.01 0.0
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pair_coeff 2 6 lj/class2/coul/long/soft 0.054 4.01 0.0
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@ -47,7 +47,7 @@ fix ADAPT all adapt/fep 10 &
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atom charge 8 v_q3 &
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after yes
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thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
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thermo_style custom step temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
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thermo_modify line one
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thermo 100
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1110
examples/USER/fep/C7inEthanol/fep01/log.insertion
Normal file
1110
examples/USER/fep/C7inEthanol/fep01/log.insertion
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -26,7 +26,7 @@ Masses
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7 12.0112
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8 1.00797
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Pair Coeffs # lj/class2/coul/long
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Pair Coeffs # hybrid
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1 lj/class2/coul/long 0.054 4.01
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2 lj/class2/coul/long 0.054 4.01
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@ -47,7 +47,7 @@ fix ADAPT all adapt/fep 10 &
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atom charge 8 v_q3 &
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after yes
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thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
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thermo_style custom step temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
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thermo_modify line one
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thermo 100
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1110
examples/USER/fep/C7inEthanol/fep10/log.deletion
Normal file
1110
examples/USER/fep/C7inEthanol/fep10/log.deletion
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
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