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 820 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 1,379 3 View