sigma

sigma copied to clipboard

Hello! I'm a newbie in COSMO calculations and I am trying to compute the sigma profiles using GAMESS by my own. I've followed the tutorial and I have achieved to...

RhayWenn

When I run scons with GAMESS appears error 1 and error 127. The files can not be found although they do exist.

ghost

Hello, I would like to request the Calculation and inclusion of melanoidins in LVPP's sigma-profile database for COSMO-based models. Attached are the 5 possible structures since the final structure has...

luisatobar

Calculate COSMO activity coffecient for riluzole drug and carbon dioxid

9

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...

mohammadamin73

Hello Prof.Paula Bettio Staudt 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)...

mohammadamin73

Hello, I would like to request the inclusion of chlorophyll a and chlorophyll b in LVPP's sigma-profile database for COSMO-based models. [chlorophylls.zip](https://github.com/lvpp/sigma/files/4196146/chlorophylls.zip) Files containing molecules with minimum energy structures are...

allanmorcelli

Identification list for species:

3

Chemical names are nice for humans, but less practical for computers. It would be nice if the cavities were accompanied by a list of CAS numbers (asked for by many...

DetlevCM