mcf file is not generating

More
6 years 10 months ago #351 by shub
thanks!again a new error
Long-range electrostatics cannot be computed for box 1 due to its net charge
This error occurred in subroutine main.f90 on step 0.
Fatal Error. Stopping program.
! NPT simulation
! 100 [emim+][pf6-] ion pairs at 400 K at 1 bar
! start from an equilibrated config at 300K, 1 bar, with volume = (30.2 Ang)^3

# Run_Name
npt.out
!

# Sim_Type
NPT_MC
!

# Nbr_Species
2
!

# VDW_Style
LJ cut_tail 14.0
!

# Charge_Style
coul Ewald 14.0 0.00001
!



# Mixing_Rule
LB
!

# Seed_Info
6092016 6092016
!

# Rcutoff_Low
1.0
!

# Molecule_Files
emim.mcf 100
pf6.mcf 100
!

# Box_Info
1
CUBIC
50
!

# Temperature_Info
400
!

# Pressure_Info
1.0
!

# Move_Probability_Info

# Prob_Translation
90
1.00 1.00

# Prob_Rotation
90
30.0 30.0

# Prob_Regrowth
40
0.7 0.3

# Prob_Volume
1
2000


# Done_Probability_Info
!

# Start_Type
read_config 50 50 300K.inp.xyz
!

# Run_Type
Equilibration 100 10
!
update max move size every N steps

# Average_Info
1
!

# Simulation_Length_Info
units sweeps
prop_freq 10
coord_freq 10
run 10
!

# Property_Info 1
Energy_Total
Volume
Pressure
Density
!

# Fragment_Files
species1/frag1/frag1.dat 1
species1/frag2/frag2.dat 2
species1/frag3/frag3.dat 3
species1/frag4/frag4.dat 4
species2/frag1/frag1.dat 5
!
one line per fragment

# CBMC_Info
kappa_ins 4
kappa_rot 0
kappa_dih 12
rcut_cbmc 6.5
!


END

Please Log in to join the conversation.

More
6 years 10 months ago #352 by jshah46545
Check your mcf file to make sure that all the charges add up to zero. The tolerance for charge neutrality is 1E-6. Since you have 100 ionic liquid pairs, the sum of cationic and anionic partial charges must be less than 1E-8.

Please Log in to join the conversation.

More
6 years 10 months ago #353 by shub
thanks!if i want to calculate rdf using cassandra?how should i proced

Please Log in to join the conversation.

More
6 years 10 months ago #354 by ejmaginn
You will need to write your own code to do that. Cassandra will print out the coordinates of all the atoms in your system in an xyz format. It is up to you to do the analysis.

Please Log in to join the conversation.

More
6 years 10 months ago #355 by shub
how this liquid.xyz files are generating,i use packmol to generate files but when i give this is in my input file its showing error
in emimpf6 example this 300K.inp.xyz is given but i wanted to know how it has generated.


if i want to create my own cong file how will i do it?
Attachments:

Please Log in to join the conversation.

More
6 years 10 months ago #356 by ejmaginn
shub,

I think you need to read the user manual and work through some of the examples we have provided in the release of the code. We provide detailed descriptions of how to set up the calculations. Our group doesn't have the resources to troubleshoot everybody's simulations when a lot of the problems you are seeing could be solved by more diligently reading the documentation we have provided. The "water-1k.xyz" file you attached and generated with PackMol is actually a pdb file. It is no wonder you can't read it as an xyz format.

Please Log in to join the conversation.

Time to create page: 0.130 seconds