if polarizabilities not computed automatically, how I calculate it?
thanks
Your toughest technical questions will likely get answered within 48 hours on ResearchGate, the professional network for scientists.
04 May 2016 4,809 0 View
I need the equation that used to calculate electronegativity for semiempirical method
03 April 2016 5,378 1 View
03 April 2016 532 0 View
Is there any website or book that have experiment data of ionization potential and electron affinity of biomolecules ، please, help if you know. Thanks
11 December 2015 2,310 2 View
How can i calculate HOMO and LUOM for bioisoteres using Avogadro software and MOPAC?
07 August 2015 537 1 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Difficulty with permittivitt and Magnetic Permeability Calculations Hello everyone, I have all the parameters related to the calculations of the permittivitty and magnetic permeability...
30 July 2024 5,206 1 View
Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...
28 July 2024 6,553 1 View
all math can be traversed by code? all math can be translate to code?
26 July 2024 9,530 0 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
What is human-computer interaction (HCI)?
22 July 2024 10,056 2 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
Hello, I am looking out for Scopus Indexed Journals in Computer Science with short review time and short time to publish after acceptance (with / without APC). Please mention the journals that you...
19 July 2024 4,250 2 View
I have tried sharing, but it only provide a list of persons that does not include me. When I click on the download button, it does not seem to download it to my computer. Thank you
19 July 2024 1,814 3 View
I have conducted virtual screening using Schrödinger on a database of 17,000 molecules. Unfortunately, I cannot use the system with the Schrödinger license at the moment. I am trying to find a way...
18 July 2024 2,881 4 View
