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Questions related from Morshed Mahmud
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...
13 April 2024 4,699 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...
21 March 2024 1,721 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...
23 February 2024 9,690 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...
16 February 2024 4,311 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...
08 February 2024 2,561 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...
12 April 2023 8,800 3 View
What should be the approach to write the tcl code for calculating the amino acids mobility in VMD?
02 February 2023 7,581 0 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...
10 June 2021 6,712 2 View
