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

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

View File

@ -26,7 +26,7 @@ Masses
7 12.0112
8 1.00797
Pair Coeffs # lj/class2/coul/long
Pair Coeffs # hybrid
1 lj/class2/coul/long 0.054 4.01
2 lj/class2/coul/long 0.054 4.01

View File

@ -12,7 +12,7 @@ improper_style class2
pair_modify mix sixthpower tail yes
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 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 &
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 100

File diff suppressed because it is too large Load Diff

File diff suppressed because it is too large Load Diff

View File

@ -26,7 +26,7 @@ Masses
7 12.0112
8 1.00797
Pair Coeffs # lj/class2/coul/long
Pair Coeffs # hybrid
1 lj/class2/coul/long 0.054 4.01
2 lj/class2/coul/long 0.054 4.01

View File

@ -47,7 +47,7 @@ fix ADAPT all adapt/fep 10 &
atom charge 8 v_q3 &
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 100

File diff suppressed because it is too large Load Diff

File diff suppressed because it is too large Load Diff