How can I calculate entropy of the protein-ligand system using gromacs for estimation of binding free energy?

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How to modify micro-structure of Pure Copper which is available as a flat plate of 25 X 25 sq. cm?

Hi everyone, for a thesis project I have to modify the micro-structural properties of pure Cu flat plate of dimension 25 X 25 sq. cm . As I tried searching the available literature, I found a lot...

09 February 2021 5,090 3 View

Is there a way to convert grayscale KITTI dataset images to color or visa versa?

I'm working with the KITTI stereo dataset having 4 cameras. Two of them are grayscale and the other two are color. I need all four of them to be the same. Directly converting the color ones to...

18 October 2020 8,937 1 View

How to explain EDS for concrete?

Is carbon element is present in concrete EDS, if yes how??

19 July 2020 5,248 8 View

Can anyone suggest the best tool to perform Optimization (Such as PSO, GA, ACO) in vehicular ad-hoc network?

I am looking forward to optimizing the data delivery in vehicular networks. Can we use python or MATLAB OR NS-2/3.

29 June 2020 6,380 10 View

Deep Learning Model?

model.add(Dense(20,input_dim=13,activation='relu')) model.add(Dense(10,activation='relu')) when we write code like this to add hidden layers in neural network then : 1. what this 20,10 values...

27 June 2020 1,244 4 View

Why sometimes the polaron peaks are visible in EPR but not in UV-Vis spectroscopy?

I measured the UV-vis and EPR of the same polymer. In EPR there is a high intenisty polaron peak but in UV-vis spectroscopy the polaron peak is not visible.

31 May 2020 9,695 3 View

What is the best way to compare a 2d image with a 3d mesh/point cloud?

I want my mesh to be as similar to the input image from the given angles as possible. So im taking projection of the mesh and comparing it with my input image. Currently im taking the outline of...

25 April 2020 954 2 View

Can anyone refer to any topic (or any research article) related to "Machine learning with the vehicular ad-hoc network"?

21 April 2020 1,272 3 View

What is the CDF of Dirichlet Distribution?

I was working on the C++ implementation of Dirichlet Distribution for the past few days. Everything is smooth, but I am not able to deduce the CDF (Cumulative Distribution Function) of Dirichlet...

06 March 2020 9,631 2 View

What should be the best Performance Metrics for SVR Model ?

I am getting the following results for my SVR Model using Python's Sci-kit library : SVR RESULTS - C AND GAMMA PARAMETERS OPTIMIZED BY GRID SEARCH RMSE = 0.17050234208788798 MSE =...

08 February 2020 6,017 2 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

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

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

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Irradiation data for JAPAN?

Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...

03 March 2021 961 3 View