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Questions related to Atoms
I am doing an MD simulation in LAMMPS of molecules, where I need to compute the polarizability of the atoms at every time step and on the fly. It would be really helpful if anyone could provide a...
23 July 2022 2,650 0 View
First up all running the TD-DFT in gaussian 9. After running get number of excited state with oscillation strength possible and the each excited state contains number of HOMO-LUMO transition...
11 July 2022 3,782 0 View
Hi, I'd like to determine the molecular weight of polyamides using m-cresol with high-temperature GPC. A triple detector method is needed for the molar mass estimation. For doing so, I need to...
11 July 2022 8,534 0 View
How do we relate the ftir spectra with xrd analysis to confirm the variation in lattice parameter.
10 July 2022 3,197 1 View
My goal is to record electroencephalography using a conductive carbon nanotube composite. But, I don't know how many ohms the resistance of this composite should be to provide reliable...
10 July 2022 7,603 0 View
How band structure will change if we adopt hybrid functional rather GGA.
05 July 2022 5,348 1 View
If you have any suggestions for articles explaining and examining the differences of the two acid types, their radii as dope ions, the electrochemical properties they reflect, and what kind of...
30 June 2022 5,677 2 View
Does anybody have any idea how to execute an user defined python script in the middle of a mininet wifi script just after the topology is created and then manipulate the nodes based on the results...
27 June 2022 6,459 3 View
What is simple way of explaining Monte Carlo simulations for light tissue? I read some papers, but still need more simpler way of explaining Monte Carlo for light transport in multi-layered tissue.
12 June 2022 5,090 0 View
Can anyone guide me towards existing datasets of dugout and plank boats travel time in open water?
11 June 2022 8,622 0 View
Hi everyone, I am a new LAMMPS user. When I want to convert the CHARMM files to LAMMPS files using charmm2lammps.pl , it gives me this error: Info: lx not set: will use extremes Info: ly not...
08 June 2022 3,236 0 View
I learned from somewhere that ORCA is the most popular free and open-source computational quantum chemistry software developed by Frank Neese and others. Now, being a language enthusiast, I want...
02 June 2022 5,180 2 View
I am using CASSCF method by qchem software. So, i am facing difficulty in how to choose active orbitals and active electrons for a molecule and also i am also confused about the step wise...
29 May 2022 3,845 2 View
I need the POSCAR file .
25 May 2022 6,023 0 View
I would build CoMFA and CoMSIA models, can we use 16 molecules as datat set of 3D-QSAR?Thanks for your answers?
19 May 2022 9,504 4 View
I was optimizing MoTe2 in siesta Package. Valence configuration for pseudopotential generation: Cannot get gen_zval Stopping Program from Node: 0 Cannot get gen_zval Stopping Program from...
07 May 2022 8,632 0 View
I have used QwikMD/NAMD to run a simulation of a system containing two protein chains, and I would like to calculate the free energy of the binding interaction. How would I go about doing this?...
03 May 2022 4,284 4 View
Hi, and Assalam alikum, I want to prepare .mol2 file of Pd(II) complex for docking through Swissdock. Whenever, I upload the file it gives an error. I tried to prepare the .mol2 file via gview,...
20 April 2022 5,733 0 View
I am looking for a technical guide for ultrasonic homogenizer design and manufacture. I need a detailed explanation about how to design a transducer, booster and horn system for homogenizing...
20 April 2022 1,092 6 View
I am bead-beating coral tissue (containing intracellular algae, bacteria, the coral animal, and a brittle coral skeleton) for up to 5 minutes (with 1-minute cooling breaks every 40 seconds) in...
07 April 2022 6,826 1 View
I would like to know the convenient ways by which we can dissolve the decellularised cell-derived matrix (CDM) and this same CDM solution we can use to form gel again after some period of...
06 April 2022 7,632 0 View
Tin whiskers are a well known phenomena in the electronics industry which, while known about, do not appear to be very well understood. While they form on tin plated surfaces and can grow to...
02 April 2022 2,108 1 View
Dear All, I docked a ligand using Autodock vina and performed MD simulations for about 100ns. I need help in analysis of the results. If we see the results can we say the ligand detached from...
01 April 2022 1,534 3 View
hello dear friends How to find Lennard-Jones parameters for a particular atom? I find Lennard-Jones parameters for Mg-Mg , Si-Si, Mg-Si, Al-Mg, Al-Si thank you
31 March 2022 5,980 3 View