I want to find the inter-molecular interaction energies from the crystal structures [ .cif format]. Details for doing that is expected.
The step is essential for further PIXEL calculations.
05 June 2017 7,732 3 View
I used pop=esp. I was creating the density file for PIXEL energy calculations using Gavezzoti's CLP-PIXEL package. Can anyone tell me how this problem can be solved? It showed the error message...
05 June 2017 2,871 0 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...
06 August 2024 4,953 0 View
During low-temperature testing, new diffraction peaks that appear could be indicative of several phenomena. In one of our tests, we observed notable new peaks around 40° and 45° in a specific...
06 August 2024 726 3 View
Hello guys! Do you have experience running a Oaxaca-Blinder decomposition on R applying person weights. How do you suggest doing it? I have a variable PERWT which gives more information on how...
04 August 2024 6,033 0 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
What information we can get from PXRD analysis other than from SCXRD analysis of a crystal ?
30 July 2024 6,261 4 View
Hello Everyone I have a question about structure for connectivity analysis on sources. My goal: preprocess and cut data into trials create headmodels, using template MRI file perform source...
30 July 2024 2,744 1 View
When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!
29 July 2024 488 0 View
How to apply magnetic field parallel to b axis of any crystal
29 July 2024 4,083 2 View
I am trying to run a restart analysis, which imports deformed configurations of parts from a generated ODB file. It runs fine in Windows OS but when I try to run it in Linux OS, it is giving some...
29 July 2024 9,572 3 View