Why do I get different values for the energies of a molecule when I use a VMD Plug-In versus a TCL script?

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How to compare two groups with only two measurements?

Hiiiii everyone! I have an enquiry on statistical analysis. I was looking for many forum and it's still cannot solve my problem. I want to compare means of two groups of data but only with two...

03 March 2021 8,796 3 View

Hello fellow researcher .. What is the meaning of your name?

I would like to create a small guide containing the meanings of the names .. Thanks to everyone who cooperates with me in achieving it.

03 March 2021 5,266 4 View

Is There Any Feasible Method To Test Fluorescent Compounds Other Than Fluorescence Spectrometers ??

Is There Any Feasible Method To Test The Efficiency Of Fluorescent Compounds Other Than UV Spectrometers ? Suggestions Would Be Appreciated !

02 March 2021 5,785 3 View

Is it possible to do piezoelectric coupling in ANSYS-APDL or COMSOL between tapered substrate and rectangular piezoelectric patch?

How to do Piezoelectric coupling in ANSYS-APDL or COMSOL between tapered substrate and rectangular piezoelectric patch? Piezoelectric coupling between the rectangular substrate and rectangular...

02 March 2021 9,833 3 View

Does anyone know HRM channel in a 2 plex QIAGEN Rotor- Gene Q qPCR can be used as a separate channel?

I am going to have 3 different probes in my qPCR work that I am going to do. But I realized that the machine we have in the lab is a Rotor-Gene Q 2plex HRM Platform, saying it has green, yellow,...

01 March 2021 8,544 1 View

Adherance of Polyaniline coating over stainless steel?

Is the electropolymerisation of polyaniline coating over stainless steel (SS) via Cyclic voltammetry technique is really adherant? Else how to improve the adhesion of the coating, whether any...

01 March 2021 8,220 2 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

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No title

Does anyone have the experience of using Taq Man probes in the QIAGEN Rotar- Gene qPCR machine?

01 March 2021 5,311 1 View

Why is the sum of the elements in a row in a Q matrix equal to zero?

When explaining substitution models, the substitutions are expressed as Q matrix. Why is the sum of the elements in a row zero?

28 February 2021 3,864 3 View

How to model the battery pack in PSIM or PSCAD?

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How to repeat an operation on an atom selection for multiple times in PyMol?

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02 March 2021 4,569 4 View

How to modify Johnson cook equation in ABAQUS?

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28 February 2021 4,841 3 View

Bayesian decision trees and bayesian regression trees in Python and/or R?

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23 February 2021 6,689 3 View

How to find out the problem of VMD software when i run it?

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22 February 2021 8,211 3 View

Rdf of atoms from a COM or point in lammps or VMD?

Hello all, as I understand there isn't any straight way to get an rdf of atoms from the center of mass or a coordinate of specific atoms in lammps. I wonder if anyone know any trick or way to get...

16 February 2021 2,517 2 View

How can we estimate sample size for a moderated mediation analysis with more than two mediators?

How can we estimate sample size for a moderated mediation analysis with more than two mediators? I am looking for scripts, macros, syntaxes, that allow us to estimate sample sizes for research...

15 February 2021 6,813 3 View

In Abaqus, is it possible to remove elements which are too complex for meshing from a sequence obtained by getByBoundingBox() ?

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03 February 2021 8,198 1 View

Is there any difference between "SEP" as a non standard residue and phohophorylated serine?

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31 January 2021 6,321 1 View

How to calculate j-integral for 5 contours by abaqus script and retrieve the values ?

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21 January 2021 277 3 View

How to add a single parameter in Ansys Additive Manufacturing Workbench parameter setting dialogue box?

Ansys 19.2 R2 and 2020 R1 versions of Additive Manufacturing Workbench is convenient for powder-based Additive Manufacturing processing. However, in this workbench, there is a machine parameter...

19 January 2021 3,017 2 View

Armin Ariaei

It is suggested to use CaFE tool VMD plugin to analyze free binding energy or use MM/GBSA. namdenergy may give different results by changing the default setting in the tcl file.

Chris Whiteley

Thank you Armin. I am familiar with CaFE but not so with MM/GBSA. I was reluctant to introduce another procedure. ust puzzled why NAMD gives different results. Than ou anyway

Chris