Arzoo Jangra

6 Questions 3 Answers 0 Followers

Questions related from Arzoo Jangra

Error while calculating MEP using orca 5.0 ?

Hello folks, I recently started using orca 5.0 version to calculate Molecular electrostatic potential but after the first step it generated .densities file instead of .scfp file (which was...

14 February 2024 7,439 4 View

Which tool to use to get single unit cell from an entire lattice?

Hello everyone I generated the lattice of ice using genice2 software and now i want a single unit cell from that lattice and i am unable to get that. For this purpose i tried using vesta software...

24 January 2024 7,491 0 View

Installation problem with genice2 software?

Hello folks, I am trying to install genice2 software.Even after satisfying the per-reqistics and installing completely when i try to run it the error i am getting is " cell: np.ndarray[3, 3] =...

27 December 2023 406 3 View

I During energy minimisation step i am facing error about invalid order of directive atoms. can somebody guide me through this ?

I want to do simulation in DMSO and i generated the itp files from ligpargen server using that file i am getting error saying Fatal error: Syntax error - File DMSO.itp, line 6 Last line read: '[...

23 November 2023 825 0 View

How to do simulation using DMSO as solvent?

I am trying to solvate my solute in DMSO but each time when I try to solvate using the gmx solavte command it adds only 7 DMSO molecules to the box rather than completely filling the box. Can any...

21 November 2023 9,688 0 View

I am trying to install the software genlocdip used to calculate dipole moment and I am getting error in compilation ?

The error is Cannot read module file ‘yaml_output.mod’ opened at (1), because it was created by a different version of GNU Fortran compilation terminated.

04 July 2023 9,633 1 View