Gaussian 16 direct calculation of molecular dynamics.
Thank you.
what is the meaning of 1 2 0.5 4 0.5 8 0.5 6 0.5 10 0.5 12 0.5 in geom=connectivity in Gaussian 09w ?
05 June 2018 4,328 0 View
Friends, I want to do docking of a drug molecule to a protein in Autodock. I a want to convert the Gaussian 09w file to Auutodock. But failed. I have the cartesian coordinate data, is it possible...
04 May 2017 9,169 1 View
I want to do molecular dynamics study of a small drug molecule with a protein using Gaussian 09W. How can I proceed? Please specify the methods for 1. Process to download protein from...
02 March 2017 6,463 1 View
What is the structure of acetylcholine?
02 March 2017 9,181 0 View
What information can we get from ADMP calculation using Gaussian 09W? There are trajectories and times in fs data. What can we resolve from those data?
31 December 2016 8,710 1 View
Sir, I need the raman spectra of citalopram hydrobromide with the corresponding frequencies. Where can I find it?
09 October 2016 4,248 2 View
Friends, I am in need of the IR spectra of 1,5 dihydroxy 9,10 anthraquinone. Please help.
07 August 2016 3,206 2 View
IR or FTIR Spectra of 1,5 dihydroxy9,10 anthraquinone
07 August 2016 2,448 0 View
I am doing MP2 calculation with scrf model for a hydrogen bonded intramolecuar system. It fails with the statement "UA0: Hydrogen 25 is unbound. Keep it explicit at all point on the UA0: potential...
31 December 2015 340 0 View
How ground state and excited state Proton transfer (shuttle) in keto-enol tautomerism is done with Density Functional Theory using Gaussian 03/09? Please give some references.
11 December 2015 1,775 2 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
Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...
06 August 2024 1,495 2 View
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...
03 August 2024 3,371 3 View
I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?
02 August 2024 3,143 4 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...
29 July 2024 1,092 2 View
Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar
29 July 2024 3,084 8 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View