I want to calculate the molecular trajectories using ADMP at ambient temprature using g16 but i am facing error in giving desire temperature in reoutline. How to mention it for Molecular dynamic (ADMP) ? Is it same as for normal input for in g16?
How to determine the Flexure deformation of the column: For ductile RC structural components (beam and column), the flexural deformation is mainly concentrated within the plastic regions of the...
02 November 2023 1,212 0 View
I run simulations for IRC after picking a TS-geometry. In my input file Iam using the following keywords (irc=(calcfc,maxpoints=150,stepsize=10,maxcyc=1000) b3lyp nosymm def2qzvp). But after 50...
08 August 2023 9,393 0 View
HII I want to perform QST2 or QST3 using gaussian 16 to determine the transition state. I have got several saddle points for reaction with single imaginary frequency. I am trying to get IRC...
04 August 2023 9,789 1 View
Also, is the implicit is same model as PCM, SDM which we can select from gauss view during job submission for gaussian?
02 July 2023 7,769 0 View
I need optimization on Gaussian 16 using same xyz coordinates form ORCA output. But in Gaussian i am not getting the same optimized geometry as in ORCA (structure changed). Which is reliable...
21 May 2023 5,509 4 View
I want to ask a question, about the loading protocol, which is very important, mostly in literature, 2 types of instrumental assemblie were used, 1) first one is to apply the axial load on the...
16 April 2022 5,423 2 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
Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...
31 July 2024 781 1 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