What is the difference between numerical, analytical, and computational physics?

Hello for all, Kindly, I need to know the clear and proper difference between numerical, analytical, and computational physics. with warm regards Fouad

10 November 2018 5,680 0 View

Why the adsorption of molecule to the edge site is more stable than that of center of graphene ?

Hello for all, Recently, we study the adsorption of gas molecules on graphene and its implication as a gas nanosensor by DFT investigations. However, we have question, why many articles suggested...

08 September 2018 3,875 0 View

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry ?

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry ?

05 June 2018 9,852 1 View

What is the different between clean process and optimization process in Gaussian 09 ?

Hello all, What is the different between clean process and optimization process in Gaussian 09 ? So that if only a clean process is done on the system it can be said to become an optimized...

04 May 2018 4,296 3 View

How to write an article review ?

Hello, kindly, How to write an article review ? Best regards

02 March 2018 1,865 0 View

How to get the total Mulliken charge for the system with GaussView ?

Hello,How to get the total Mulliken charge for the system with GaussView ? Regards

02 March 2017 7,348 4 View

How to calculate and draw Intensity with wavelength from Gaussian 9 ?

10 November 2016 3,195 0 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