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Questions related from Paolo Botto
Dear all, I am evaluating the Young's modulus of graphene via Molecular Dynamics simulation with OPLS-AA potential. The method I am using is a tensile test by "pulling apart the opposite rows of...
17 April 2023 7,770 1 View
Dear all, Due to the size of the molecule I am studying (> 200 atoms) the LigParGen web server can not be of help. I am a chemical engineer but I have very little experience in instaation of...
08 January 2023 3,604 4 View
I frequently make use of LigParGen website to generate a molecule OPLS-AA data file for Lammps by uploading a .pdb file. Generally it does not take a long time to get the lammps file. Now after a...
22 October 2022 4,564 2 View
Dear all, in the frame of a research program on 2-dimensional covalent frameworks I decided to evaluate the Young modulus of graphene by means of Molecular Dynamics simulations making use of...
20 June 2022 5,926 0 View
In several MD simulations of lipid and other molecules layers on water substrate semi isotropic pressure condition is used. Some MD softwares have an explicit instruction for this. I am unable to...
19 December 2021 5,105 2 View
Dear Lammps users, a vaste literature is available on the matter of molecular mechanics simulations of layers, “slabs”so to say, of different materials floating on each other. Typical examples are...
28 November 2021 9,550 2 View
Dear Lammps users, I am experimenting with a toy system constituted by 1024 water molecules (tip3p) confined in a -25 25 xlo xhi -30 30 ylo yhi -30 30 zlo zhi box and (for the moment) 1...
03 November 2021 7,968 2 View
