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Questions related from Umar Muhammad Yahaya
The graph below is a plot of RDF from Gromacs MD. It was reported that the coordination number of one substance round another (for here CO2 round anion) can be obtained from the relation: CN = 4 x...
18 November 2023 8,933 0 View
Hello. I run 40 ns MD Simulation and trying to employ tcaf module of Gromacs to evalaute the shear viscosity. Shortage of memory does not allow me to get the value in my system. Energy moduel...
23 September 2023 7,707 0 View
I have a system described below cation.pdb anion.pdb cation.mol2 anion.mol2 (cation+anion).pdb (300 each obtained from packmol) frcmod.anion...
24 July 2023 9,550 3 View
I want to perform MD Simulation of Ionic compounds in Gromacs but facing problems at various points. One of my approaches of the work is submitting the pdb files of the cations and anions to ATB...
20 July 2023 4,749 3 View
I am performing DFT calculations using "nwchem". If you are working with the same program (nwchem), I would like to share some of my struggling points with you, which I will appreciate your...
01 January 1970 4,033 0 View
