How to do CHARMM to GROMACS conversion?

I have generated a .str file from .pdb file using CGenFF server. But whenever I try to convert the .str file to gromacs specific topology using: python3 cgenff_charmm2gmx_py3_nx2.py JZ4...

24 August 2020 3,593 3 View

During ligand preparation I obtained CHARMM format file from CGenFF and now i want to get gromacs format file. Why following error occurs ?

Command: python cgenff_charmm2gmx.py jz4 jz4_fix.mol2 jz4.str charmm-mar2019.ff Error: Traceback (most recent call last): File "cgenff_charmm2gmx.py", line 47, in import networkx as nx...

20 August 2020 4,869 5 View

I want to write the review papare on seismicity of himalayas, How can I start and specifically bound the arear for research?

PLease guide me so that I can proceed for the structural analysis as well as seisimic analysis , a review type

10 May 2020 5,119 8 View

Is there a possibility to use the water for agricultural purposes in which the algae has grown?

I want to grow algae in *Water* and then want to use that algae for different purposes and also use that leftover water for agricultural purposes. Will there be any harms for the fields by taking...

28 March 2020 757 9 View

What are the best promoters for N-methyl-N-nitrosourea induced mammary tumors in rats?

As N-methyl-N-nitrosourea is a carcinogen used to induced mammary tumor in rats for breast cancer model development and we ran out of carcinogen what could be the possible alternative or the...

19 March 2020 7,587 1 View

Interpretation of negative interaction but positive direct effects?

How do I interpret the results if all the direct relations between IV, DV and Moderation are positive but moderation effect itself has a negative beta.... Following are my results: IV --> DV...

29 December 2019 922 3 View

How to find the Bader charge of O atom in MO6 Octahedron (M=Ni or TM)?

I ran Bader analysis on VASP and I have ACF.dat file, I can see the charge value of different atoms according to my POSCAR. I also know the charge value for O atom but how can I find bader charge...

11 December 2019 4,942 3 View

What will be chow test interpretation?

Hi, I applied chow test to check whether coefficients are different in two groups(in cross section data). and get following result . what will be interpretation of this result. F( 9, 4597) =...

21 November 2019 7,642 1 View

The coin cell battery which I made is broken, what can be the reason behind that?

I'm making a coin cell battery using NCA as cathode and Li metal as anode. I connected it to check the electrochemical performance but during the first cycle it broke and discharge capacity...

10 October 2019 3,170 5 View

Does anyone know which leaves(with or without visible symptoms) should be harvested for gene expression analysis?

I want to check expression of genes induced by spider mites infestation. Since disease has effect on whole plant and hypersensitive response against infection leads to activation of genes and...

09 April 2019 6,949 2 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

Why should we choose deep learning to machine learning? Why is CNN better for image classification? Can I get Typical Answer?

What Characteristics makes CNN work better?

03 March 2021 1,458 4 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

What are some of the research gaps in machine learning and artificial intelligence in africa?

i would to know some of the research gaps in the artificial intelligence field in most african countries.

03 March 2021 6,145 3 View

Anyone plz suggest relevant topic for research in image processing+Deep learning.?

I have selected brain tumor images ...but now found that already lots of research done n this topic.

03 March 2021 5,774 3 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

How to increase a model accuracy ?

dear community, my model is based feature extraction from non stationary signals using discrete Wavelet Transform and then using statistical features then machine learning classifiers in order to...

03 March 2021 6,994 5 View