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Questions related from Sharmi Mazumder
How to merge two lammps data file?
05 June 2024 3,544 2 View
Any suggestion would be highly appreciated.
17 November 2023 3,047 0 View
If there are two simulation, one is atomistic and the other coarse-grained, so what should be the strain rate for those simulation? same or different? Any suggestions will be highly...
28 October 2023 383 0 View
Lammps command: If you pull in a particular direction, using "fix 4 all deform 100 z scale 3 units box", how to calculate the strain rate? Is it through back calculation?
16 October 2023 3,051 3 View
Hello all, Does anyone know how to generate LAMMPS Data files from material studio Coarse grained beads? I generated a CG model using material studio's Mesocite Module. But, I am not able to...
24 March 2022 575 4 View
Hi, I want to perform the coarse grained simulation of cellulose in LAMMPS using martini force field. But I do not know how to set the potential parameter in LAMMPS input file. Please give me some...
02 February 2022 846 4 View
Hi all, How to calculate bond energy between two atoms using DFT calculations in material studio? Do you have any idea how to do that? Which module should I use for this? Thanks in...
29 June 2021 6,901 7 View
Hi, Has anyone worked on the band structure of cellulose using material studio? How to draw the unit cell and what will be the settings for simulation? How may I define the brillouin zone? Thanks...
26 June 2021 5,309 0 View
Hi, Do you have any idea how to steered several atoms towards a target atom in AMBER?
01 April 2021 4,113 1 View
Hi, I have the (.crd) and (.top) file generated in the tleap of AMBER. Now, want to run the simulation in LAMMPS. How I could make the LAMMPS data file considering AMBER force field? Any...
03 March 2021 2,101 2 View
How to assign atomic charges on bio-molecules which were built by a Glycam Carbohydrate builder? The (.pdb) files generated by carbo-builder are without charges of the atom,? Any help would be...
04 December 2020 9,208 1 View
I have generated a model of cellulose bundles using a toolkit named cellulose builder. As an output, it has given (.pdb) and (.psf) files. When I have imported these (.pdb) files into AMBER, it...
29 October 2020 9,273 1 View
Hi all, I am performing steered molecular dynamics simulation of two polymer chains parallel to each other. Then, one chain has pulled using constant velocity and the trajectory I got is...
24 July 2020 8,048 2 View
Hi All, I have build the model of cellulose polymer using xleap and hemicellulose polymer using glycam carbohydrate builder. Now, I need to place the two polymer chain parallel two each other....
21 May 2020 9,638 1 View
