Can anyone suggest software to Non Adiabatic Quantum Molecular Dynamics (NA-QMD)?

07 August 2016 5,160 4 View

Error reading item 'MAGMOM' from file INCAR.?

02 March 2015 5,393 2 View

Which software would be good fro making 3D schematics?

31 December 2014 6,669 3 View

Can anyone suggest how to generate and input a file for Phonon Dispersion of Graphene in laamps?

11 December 2014 357 5 View

Why does strain and spin orbital coupling change band structure?

09 October 2014 1,398 5 View

Lammps Tutorial?

08 September 2014 3,873 0 View

What Is Gaussian smearing and Fermi smearing.?

What Is Gaussian smearing and Fermi smearing.?

08 September 2014 7,606 3 View

Why is XRD used when neutron and electron diffraction can be also used for lattice structure?

07 August 2014 9,940 16 View

In step potential what will happen if E= V . means R = 1and T =0, but what about second region wave function..it will be what??

In step potential what will happen if E= V . means R = 1and T =0, but what about second region wave function..it will be what??

07 August 2014 8,835 0 View

Why NaCl has 2 FCC structure dragged by the edges and the CsCl has 2 SC structure dragged along the body diagonal?

Where both of the same group element and as well KCl also has structure as NaCl?

07 August 2014 1,974 2 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View