-
Notifications
You must be signed in to change notification settings - Fork 0
/
params.txt
31 lines (28 loc) · 1.34 KB
/
params.txt
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
# File to read paramters for generating initial structure
# This is a COMMENT
# DONT CHANGE NAMES OF paramters
# Read HELP below for information
density = 0.0003
percent_solute = 35
box_dim = 30.0
min_dist = 3.0
out_file = new.xyz
seed = 56468
dimensions = 3
inp_mols = 1
solute_filename = CNT.xyz
solvent_filename = prop_gly.xyz
# ********************************* HELP *******************************************
#
# - density : Number density has units molecules/Angstrom^3
# - box_dim : Box length has units Angstrom
# - seed : Provide a seed for random number generator (0 to 4,294,967,295)
# - out_file : Name of output file with .xyz extension
# - percent_solute : Percentage of solute in mixture.
# - inp_mols : To create a pure system set inp_mols to 1
# To create a binary system set inp_mols to 2
# - dimensions : dimesions of the created system (3d)
# - solute_filename : .xyz file for single molecule of solute (if present)
# - solvent_filename : .xyz file for single molecule of solvent
#
# **********************************************************************************************