22 lines
481 B
Plaintext
22 lines
481 B
Plaintext
# read a general triclinic data file
|
|
|
|
read_data data.general
|
|
|
|
mass * 1.0
|
|
|
|
write_data tmp.data.general triclinic/general
|
|
|
|
pair_style lj/cut 1.2
|
|
pair_coeff * * 1.0 1.0
|
|
|
|
neighbor 0.0 bin
|
|
|
|
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz &
|
|
cvecx cvecy cvecz pxx pyy pzz vol
|
|
thermo_modify triclinic/general yes
|
|
|
|
dump 1 all custom 100 tmp.dump.general id type x y z
|
|
dump_modify 1 triclinic/general yes
|
|
|
|
run 0
|