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Dear Sir,

Thanks a lot for your kind reply. I am using Chromium based MOF and is a RIGID MOF. I have optimized my structure and saved it in CIF format using Mercury software. But I do not know how to generate it with P1 symmetry. Sir can you kindly suggest me some software to get my structure in the required format of RASPA2-2.0.3
I have installed RASPA2-2.0.3 version.
Kindly tell me whether the RASPA version I installed is suitable for MOFs or not.

Thanking You,
Sincerely,
Reshma

[but I am getting a straight line even at high pressure and 12 cutoff distance without no saturation at all]

Dear All,
I am beginner to RASPA software. I am basically working on a chromium based MOF and its O2 binging properties. But Cr-MOF is not provided in the RASPA library. I have optimized my MOF and taken those coordinates and gave input in RASPA but I am getting a straight line even at high pressure and  12 cutoff distance without no saturation at all. The experimental data is saturating around 8wt% so it seems my calculation is going wrong. Also at the end of simulation I am getting a totally destroyed structure compared to the one I have given as input. I am unable to solve both these problem.
Can anyone kindly help me to provide a correct input format so that the adsorption value can be obtained reasonably similar to the experimental data without losing my structure..
I am really stuck with my input file :-[ :-[ :-[
Kindly Please help me..

Thanks a lot
Reshma