What is the effect of the temperature on pi-pi interaction?

Dear all, I have a quarry regarding the temperature effect on the pi-pi interaction. Thank you

04 May 2018 4,109 1 View

What is the effect of the pi-pi interaction on the free energy of solvation?

Dear all, Can anyone refer me the literature about the effect of the pi pi interaction on the free energy of solvation. Thank you

04 May 2018 8,110 0 View

What are the advantages for the algorithm based on compactly supported orthonormal wavelet bases?

What are the advantages for the algorithm based on compactly supported orthonormal wavelet bases

10 November 2016 6,831 0 View

Anyone working on Hankel Transform or convergence analysis please help its urgent ?

10 November 2016 466 2 View

Difference between time series algorithm,association algorithm sequence clustering algorithm in data mining?

Atime-series database stores sequences of values or events obtained over repeated measurements of time (e.g., hourly, daily, weekly). Examples include data collected from the stock exchange,...

10 November 2016 9,614 3 View

How we can calculate order of convergence of a function?

how we can calculate order of convergence of hankel transform?

10 November 2016 9,028 0 View

What are the advantages for the algorithm based on compactly supported orthonormal wavelet bases?

What are the advantages for the algorithm based on compactly supported orthonormal wavelet bases

10 November 2016 1,286 1 View

What are apolar molecules?

What is an apolar molecule? There is a special category in MARTINI coarse grained force field.

04 May 2014 3,680 0 View

Can anyone help with 1d NMR data processing in topspin?

I want to ask one question related to data processing in Topspin. I done 10 1-d diffusion experiments. Now I have to find the area under one peak(in all spectra) and then I have to plot it. After...

04 May 2014 1,691 4 View

Can anyone help with diffusion tensor by gromacs?

I have to study diffusion by gromacs. I want to calculate full tensor of diffusion coefficients. I am using "g_msd -ten". But it is giving me only one value. I want to ask that my command is...

02 March 2014 4,687 4 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

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

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View