Scanning potential energy research
try this link
http://www.cup.uni-muenchen.de/ch/compchem/geom/scan.html
http://joaquinbarroso.com/2010/04/19/pesscan/
Thank u so much Mohammad Alam.
I am sorry Mohammad Alam, If possible please send a sample .gjf file of any molecule with more number of atoms.
Thank you so much Mehboob and Alam, now I am able to scan dihedral angle. thank u so much
The harmful Dye pollution from industrial processes such as textile generated how to remove with magnetic biochar ?
07 July 2024 8,118 1 View
Can anyone help me to find out the Rs = Solution resistantce and Rct= Charge transfer resisistance of the following equivalent circuit. specifically, which R should I take as Rct. I got this...
12 May 2024 4,358 2 View
In my research work, I want to do the vehicle survival fraction; survival rates were calculated using the log-logistic survival function. In equation two unknown parameters a, and b are obtained...
30 March 2024 2,074 0 View
Quantum Entanglement is a phenomeno inwich
03 February 2024 3,685 4 View
Greetings, everybody. I have generated a graphene sheet using the VMD program and saved the resulting file in the .gro format. Now I would like to use the GROMACS program to model the interaction...
17 December 2023 8,093 1 View
I am currently working on the state-space modelling of Virtual Synchronous Machines (VSM) based STATCOM (Static Synchronous Compensator). The focus of this work is to develop a comprehensive...
11 December 2023 2,275 0 View
Hyperspectral Imaging, Hyperspectral Classification, Statistical Test
08 November 2023 4,900 2 View
I am attempting to convert several .sdf ligands (2D) into .pdbqt files using the Open Babel program for molecular docking. I have followed the steps below: Add Hydrogens Generate 3D...
04 October 2023 1,484 3 View
I am trying to perform simulation of my protein-ligand complex system following Gromacs Protein-Ligand complex tutorial , so during the NVT equilibration using the command " gmx grompp -f nvt.mdp...
14 September 2023 9,378 2 View
Solvation Box
08 August 2023 3,685 0 View
I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...
08 August 2024 8,329 0 View
I am currently working on a project involving liposomes and need to determine the maximum volume of siRNA that can be added to a 2.5 mL liposome solution with a total lipid concentration of 10...
30 July 2024 6,420 1 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View
It has been long known that EDC carbodiimide and NHS easter's half life agains hydrolysis are highly related to pH. However, very surprisingly, not yet found a paper giving a table/chart of their...
25 July 2024 8,738 0 View
Consider the case of negligible gravity but there is an accelerating reference frame. Its origin traces out a trajectory, or world line, seen in some inertial reference frame. The Lorentz metric...
24 July 2024 1,608 15 View
I run mechanochemical reactions that involves the use of a large amount of catalyst (1:1 molar ratio to the reactant). When I try to understand the effect of amount of catalyst on the reaction, I...
23 July 2024 9,938 1 View
Hi, I am a PhD student working at Jagiellonian University, Faculty of Chemistry. My work is related to the development of new analytical methods for the quantification of short-chain fatty acids...
22 July 2024 5,492 6 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
what are the main points
10 July 2024 9,236 5 View
Hello dear colleagues and professors Please what is the recommended type of pseudopotentials for QE? ultrasoft or norm conserving?? And from where get all types of pseudos (us, nc, pbe,...
09 July 2024 9,541 5 View