Deepashri Saraf

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Questions related from Deepashri Saraf

How to use CHARMM force field into GROMACS for metal surfaces?

Dear all, I have a generated .pdb and .str files for copper surface using CHARMM-nanomaterial modeler (http://www.charmm-gui.org/?doc=input/nanomaterial). This .pdb file can not be used to...

04 November 2019 926 6 View

How to calculate polarization in [110] direction in case of orthorhombic BaTiO3 using Quantum ESPRESSO?

Quantum ESPRESSO allows to calculate saturation polarization with the help of Berry phase calculations, along X, Y or Z axes. How to calculate the polarization along face or body diagonals?

22 April 2017 1,485 3 View

How to determine the partial charge on atom with the help of Lowdin charges obtained from Quantum ESPRESSO calculations?

Following the part of the output from Quantum ESPRESSO, Atom # 1: total charge = 9.9232, s = 2.0582, Atom # 1: total charge = 9.9232, p = 6.5875, pz= 2.1959, px= 2.1958, py= 2.1958, Atom # 1:...

06 April 2017 9,147 1 View