How often machine learning is used for STEM research nowadays?

I am an undergrad physics student. Nowadays, I observe a tendency among physicists to learn machine learning. Surely, it's highly useful to know ML when you have to deal with tons of data from...

14 January 2021 6,431 4 View

Is it justified to compare the free energy change of two reactions and conclude one is more favourable than the other?

Suppose we consider the binding of a ligand L to a metal M, M+L=ML and M+2L=ML2 . We compute the Gibbs free energy change for two reaction using DFT. But can we compare this two free energies to...

12 January 2021 5,893 4 View

Does Tea Garden proves to be an alternative to forest landscape?

Is there possible that the Tea Gardens proves to be an alternative habitat to forest dwelling organisms? If yes, what pressure do they face in relation to anthropogenic pressure?

03 January 2021 429 13 View

How to run solver in Nektar++?

Hi! I am introducing myself very new to Nektar++ (https://www.nektar.info/) opensource code. I installed the code according to the user guide manual. The installing process shows success. --...

02 January 2021 8,977 3 View

How to segregate electrode-dielectric and dielctric-dielctric interface polarization after Capacitance VS Freq. measurement using impedance analyzer?

After measuring the capacitance vs frequency for my MIM capacitor consisting of alternate layers of TiO2 &Al2O3 , there is a rise in capacitance value of ~ 20-160 nF at 100 hz, starting to...

17 December 2020 7,786 3 View

Relating SOMO-LUMO gap and stability for a Open shell system (Unrestricted Calculation)?

It is well known that for a closed shell (all electrons are paired up) molecule, the HOMO-LUMO gap is related to its stability. However, I often see that the same argument is used for open-shell...

01 December 2020 6,771 4 View

How can we block ROS production in-vivo in mice?

I want to block ROS production in mice and, therefore, looking for probable inhibitory compounds/protocols. I would appreciate it if anybody shares his/her knowledge of this.

25 August 2020 7,265 4 View

Where to get dark networking data?

Hi, I want to study the dark network structure (social network for criminals). I want to study the network connections, important factors, significant leaders of the network. I already found one...

23 August 2020 4,239 3 View

How do I generate the residuals in STATA after a CCE-GMM estimation?

I used the following codes to use the CC-GMM estimator developed by Neal (2015). I have treated the immigration variable (LIMM) as the endogenous variable. I attempted to instrument the endogenous...

16 August 2020 9,999 4 View

Should I use the absolute value of a correlation coefficient?

I have calculated the Pearson correlation coefficient for two sets of values using excel. I got the value in the negative number. I know that the idea of getting a negative correlation means that...

24 July 2020 6,317 13 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