Dear all,
I faced to an error that I do not understand it.
I want to apply fix rigid or fix shake for SPC/E water model. But, when I use fix shake or fix rigid as follows
fix 2 hy shake 1e-4 20 0 b 2 a 2
or
fix 2 hy rigid/small molecule
I get the error as
ERROR: Unknown fix style (…/modify.cpp:762)
BTW, I checked the src file to see what packages are installed by “make package-status” command .I found that the “rigid paackage” and “Molecule package” are already installed.
So, why the error above happens?
Thanks in advance
My input
***************** Initialization *********************
units real
dimension 3
boundary p p p
atom_style full
read_data atmdata.dat
group ox type 1
group hy type 2
group ca type 3
set group ox charge -0.8476
set group hy charge 0.4238
set group ca charge 0.0000
pair_style dpd/tstat 300.0 300.0 1.0 34387
comm_style brick
comm_modify vel yes
pair_style lj/cut/coul/long 10.0 10.0
pair_coeff 1 1 0.1553 3.169
pair_coeff 1 2 0.000000 0.000
pair_coeff 1 3 0.093627 3.190
pair_coeff 2 3 0.000000 0.000
pair_coeff 2 2 0.000000 0.0000
pair_coeff 3 3 0.000000 0.0000
velocity ox create 300.0 34387 rot yes dist gaussian # for Oxygen
velocity hy create 300.0 34387 rot yes dist gaussian # for Hydrogen
kspace_style pppm 1.0e-6
*************** Setting ******************************
neighbor 2.0 bin
neigh_modify delay 0 every 10 check yes
thermo 100
thermo_style custom step elapsed dt time atoms
thermo_modify norm no flush yes
fix nvt all nvt temp 300.0 300.0 1.0
fix 1 ox rigid/small molecule
fix 2 hy rigid/small molecule
#fix 1 hy shake 1e-4 20 0 b 2 a 2
#dumps
dump trj all atom 500 wat.lammpstrj
#dump trj all waterdump all atom 500 dump.waterinfo
write_data waterinfo.data
write_restart waterinfo.restart
timestep 2.0
run 100