What progress is there in calculating potential energy surfaces (PES)?

I have reviewed some articles of DFT and calculation with Neural Networks, but to what extent it has been possible to calculate PES for complex molecules. With NN there is no physics, but you get...

09 October 2018 2,026 1 View

Are there mathematical models to predict NORM in scales?

There is a variety to predict to some extent the formation of scale of CaCO3(s), BaSO4(s), and forms of CaSO4(s), however when NORM is generated usually species of type Ba(Ra)SO4(s) are...

06 July 2018 2,022 4 View

What book do you recommend to study integral transforms?

I am studying integral transforms (Fourier, Laplace, etc), to apply them in physics problems. However, it is difficult to get books that have enough exercises and their answers. I have found that...

04 May 2018 8,133 41 View

What is the limit of the concentration of radioactivity in Bq/L of Ra - 226 and Ra - 228 in liquid effluents?

If you have oil production waters that will be destined for the environment, what international standards should be followed in the event that you are reaching a river? In drinking-water,...

03 April 2018 197 6 View

What is the best library to build an artificial neural network with Fortran 95 and with Python?

The ANN with a backpropagation algorithm is enough, this ANN will be used under the Fortran 95 and Python languages. Best regards, Ender Araujo.

02 March 2018 6,819 7 View

Where can I get extended and reliable data from seawater and oil production waters worldwide to do chemometrics?

I am interested in analyzing the chemistry of oil production waters, with the purpose to refine calculations of mineral scales and its possible correlations with radiolements.

11 December 2017 1,630 4 View

What are the current research topics in statistical mechanics?

Regards, I would like to know the current trends in statistical mechanics. Where are the research efforts oriented? Ender Araujo

01 February 2017 7,353 4 View

Importance of physical sense in state equations for real gases?

Greetings. I have studied about state equations for mixing real gases. However, I have seen that there is a great quantity of state equations, in conditions of high temperatures and low pressures...

01 January 1970 1,551 3 View

What is the safest laboratory procedure to make solid rocket fuel, using potassium nitrate and sugar?

I would like to start a project for the construction of rockets as a project for high school students. Starting with the development of a solid fuel (KNO3 + sugar) which is the safest method for...

01 January 1970 8,408 17 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