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lvpp / sigma

LVPP sigma-profile database + COSMO-SAC parametrizations
MIT License
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Calculate COSMO activity coffecient for riluzole drug and carbon dioxid #30

Open mohammadamin73 opened 3 years ago

mohammadamin73 commented 3 years ago

I want to do the calculations for the riluzole drug and carbon dioxide. I drew the structure through wxMacMolplt software and then converted it to (file.inp) with optimization and DFT calculation. Then, use from the OPENBABEL software, the file was converted to (file.mol) .The structure of two materials and (file.mol) is attached.

rpseng commented 3 years ago

Please reopen the issue and attach the .mol file here if you want this to be considered. Carbon dioxide is already on the database, so no need.

mohammadamin73 commented 3 years ago

this site does not accept this format when I attach the mole file. The structure of the molfile is in the zip file. when I search the name of carbon dioxide in the jcosmo program, The program gives an error "Missing sigma profile data"

rpseng commented 3 years ago

OK about the zip. Regarding carbon dioxide it is found as CARBON_DIOXIDE.

mohammadamin73 commented 3 years ago

thank you. Did you get the .molefile in zip file?

mohammadamin73 commented 3 years ago

reregardingaboutcosmoactivitycoefficient.2.zip

rpseng commented 3 years ago

Yes, we got the file. It will be processed, this can take several days.

mohammadamin73 commented 3 years ago

Hello Prof.Rafael de Pelegrini Soares Were calculations performed for Riluzole?

mohammadamin73 commented 3 years ago

Hello Prof.Rafael de Pelegrini Soares Were calculations performed for Riluzole?

mohammadamin73 commented 3 years ago

Hello So why is there no news of calculations yet? Why is it so long?