Why only potential energy is being used to calculate the free binding energy in case of LIE method in gromacs?

I have little knowledge that the potential energy is based on the force field being used while kinetic energy is not. but I am not quite convinced that this is the only reason why it the K.E. is...

07 August 2018 6,288 0 View

How to calculate the torsional angle between the protein and the ligand in a protein-ligand complex?

well i m looking forward for suggestions on the criteria for selecting atoms for angle calculations between a protein and a ligand.. any suggestions would be helpful.

09 October 2017 9,828 5 View

Is der any relation between the binding energy and the catalytic activity of the enzyme

say an enzyme and substrate is docked via any software and the binding energy is obtained. will this binding energy be related to the catalytic activity of the enzyme??

05 June 2017 2,421 0 View

How can a structure influence enzyme activity?

i am looking forward to get different opinions on how a structure can play a major role in influencing the activity of enzyme

04 May 2017 5,015 14 View

What are the main problems in the computational modeling of enzyme reaction?

i m looking for issues in the biological background but the articles i had to refer where only in the modeling process. need help!

03 April 2017 8,519 0 View

How to implement different data mining techniques on gene expression datasets?

i am working in gene expression data sets related to alzheimer's disease. now i have identified, the DEG's. as an extension, i also want to implement data mining techniques as a part of my work....

11 December 2016 6,529 3 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

MGL tools

20 June 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

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

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 View

What kind of intervention will be relevant to increase motivation among young sport trainees?

Any suggestion on what book to read is also welcome.

03 March 2021 1,646 4 View

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10?

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10? Since, the growth curve from day 2 to 10 won't be like the "Logistic curve" it might not follow logistic...

03 March 2021 1,401 3 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 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