What should be the approach to write the tcl code for calculating the amino acids mobility in VMD?
I am using lammps real unit where the force is in kcal/mol-angstrom^3. So I need to convert my 1 bar pressure to Kcal/mol-angstrom^3 to get ta proper force to apply in the simulatio.I have...
12 April 2024 4,732 1 View
Hello, I am trying to calculate a pore size distribution of a polymer(PIM-1) which data file is in united atom model. I have tried with zeo++ software but the it only allows upto 2.4 A radius for...
20 March 2024 1,752 4 View
Hello, I would like to know the difference between Lj/charmm/coul/long & lj/cut/coul/long pair style in Lammps. Generally, for water in oplsaa forcefield it is used lj/cut/coul/long pair...
22 February 2024 9,830 1 View
I have one equlibrated PIM polymer data file & solvent water data files. I would like to combine both data files together & for that I designed the water block so that it could have 10...
15 February 2024 4,338 3 View
Hello, I have a question regarding GAFF force-field. Is GAFF use lennard Jones 12-6 or lennard jones 9-6? I checked amber website for that couldn't get a direct answer. I know 9-6 lennard...
07 February 2024 2,590 3 View
I know charmm36 force field is for proteins and small ligands and is not directly developed for any ionic liquid. Some research groups have developed charmm compatible parameters for certain...
11 April 2023 8,822 3 View
I was trying to calculate the radial distribution function by Lammps in between the moving particle (suppose an ion) and static particle ( suppose a wall). However, I couldn't find any result. I...
09 June 2021 6,748 2 View
I would like to learn more about SPSS and Its application especially in regards to data analysis. Please suggest me how I can learn more about it. Thank you so much.
11 August 2024 9,101 4 View
I have reverse sequences (AB1 format), can I base on reverse DNA sequences to perform nucleotide alignment, convert nucleotides to amino acids and deposit the sequence in GenBank database?
11 August 2024 5,138 1 View
Hello, Why do i see this baseline drift when i compare my blank (black) to the sample (blue)? Any suggestions as to why this happened? Thank you!
11 August 2024 3,770 4 View
Willett, Shenoy et al. (2021) have developed a brain computer interface (BCI) that used neural signal collected from the hand area of the motor cortex (area M1) of a paralyzed patient. The...
10 August 2024 7,180 0 View
I'm currently exploring the application of Python in textile engineering, specifically in areas like data analysis, process automation, and the development of smart textiles. I'm interested in...
10 August 2024 7,429 2 View
How can I use the cif data obtained from rietveld refinement extracted via gsas2, for microstructural analysis using ETEX software?
09 August 2024 7,718 0 View
I need to model an anisotropic material in which the Poisson's ratio ν_12 ≠ ν_21 and so on. Therefore, the elastic compliance matrix wouldn't be a symmetric one. In ANSYS APDL, for TB,ANEL...
09 August 2024 5,048 2 View
Request Python code from this article : Gender equity of authorship in pulmonary medicine over the past decade. THANKS!
08 August 2024 6,242 2 View
Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...
07 August 2024 1,937 1 View
Visual Studio Code (VS Code) has become a popular choice among developers for several reasons: 1. **Free and Open Source**: VS Code is free to use and open source, making it accessible to...
07 August 2024 7,013 4 View