Pragin Chettiyankandy

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Questions related from Pragin Chettiyankandy

Can anyone suggest a way to prepare psf file for a nanoporous MoS2 sheet from VMD coorectly?

Hi all, I am trying to set up an MD simulation of a nanoporous MoS2 membrane in GROMACS. I generated the nanosheet structure from CHARMM-GUI and tried to introduce a nanopore by deleting atoms in...

10 July 2024 4,812 0 View

Can anybody help me with the calculation of tetrahedral order parameter(TOP) of water? Do anybody have the code for the calculation?

I am trying to write a fortran code for the calculation of TOP of water. In the following link I find that there is a DL POLY subroutine for the calculation of RDF where the calculation of TOP was...

13 January 2017 8,537 0 View