How to model the interaction of small molecules on an ice surface in Quantum Espresso?

Hi all, I am interested to know how do I model the interaction of small esters onto the ice surface. As I am new to QE, I am not sure what parameters should be varied and also how does the input...

08 September 2019 2,747 6 View

How to carry out the optimization of IO radicals using Gaussian 09 software?

05 June 2017 9,175 2 View

In Gaussian calculations, how to solve the problem of link 9999?

I understand that this error generally comes when the optimization step didn't complete and it ended abnormally. I have looked into the Gaussian error messages online, which suggested me some...

04 May 2017 7,226 3 View

Can somebody provide me the quantum yield of nitrosobenzene at 248 nm?

Photolysis of nitrosobenzene at 248 nm leads to the formation of phenyl radicals. So to know the phenyl radical concentration, information about the quantum yield is of great importance.

31 December 2016 3,986 3 View

How to resolve the problem of negative frequency in the Polyrate 8.0 output for reactants and products?

Actually, I am submitting the job into the Polyrate 8.0 software for my reactants and products to calculate the rate coefficients for a particular reaction. But, in the output, I am getting some...

11 December 2016 7,934 3 View

How to incorporate isotopes in Gaussian?

I want to carry out some isotopic kinetic studies computationally using Gaussian. But I am not able to optimize OD radicals for this study. Herewith I have attached a sample file. Can some body...

01 January 1970 4,343 1 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