could you please help me to sort out this problem

while generating the fragment library, the following error is showing.

Creating input MCF generation file for species 1
Running Cassandra to generate MCF files
Error attempting to parse line 906 of input file:
6 28 27 66 28 69 70 73 31 80 20 68 67 79
into at least 30 entries
This error occurred in subroutine Parse_String on step 0.
Fatal Error. Stopping program.


Creating input MCF generation file for species 2
Running Cassandra to generate MCF files
Finished generating fragments
Exiting

Traceback (most recent call last):
File "./library_setup.py", line 604, in <module>
"_1.mcf",'r')
IOError: [Errno 2] No such file or directory: 'species1/fragments/frag_1_1.mcf'




Thanking you

I have attached the mcf and input file, please have a look on it, actually, i want to do co2 adsorption on the host molecule pillar.

thanking you

Dear Sir,

First of all very much thank you for your continuous support, as per your suggestion I followed and started the GCMC calculation, everything seems to be ok, but after some time the log file showing something like .....
Compute total energy
********************************************************************************
Starting energy components for box 1
Atomic units-Extensive

---

Total system energy 330871735.127
Intra molecular energy 0.000
Bond energy 0.000
Bond angle energy 0.000
Dihedral angle energy 0.000
Improper angle energy 0.000
Intra molecule vdw 330879707.967
Intra molecule q 0.000
Inter molecule vdw -7860.538
Long range correction -112.302
Inter molecule q 0.000

---

********************************************************************************

Run simulation
********************************************************************************
Step Move Mol Spc Box Success MaxWidth
147 delete 2 1 F no mols
148 delete 2 1 F no mols
149 delete 2 1 F no mols
150 delete 2 1 F no mols
152 delete 2 1 F no mols
154 delete 2 1 F no mols
157 delete 2 1 F no mols
159 delete 2 1 F no mols
166 delete 2 1 F no mols
170 delete 2 1 F no mols
172 delete 2 1 F no mols
174 delete 2 1 F no mols
175 delete 2 1 F no mols
179 delete 2 1 F no mols
181 delete 2 1 F no mols
182 delete 2 1 F no mols

I have attached my input file, please have a look on it.


Thank you very much.