How can I determine the protonation state of a phosphorene sheet in acidic and neutral pH conditions?

Dear experts, I am going to perform an MD simulation on a system including water and phosphorene sheet in different pH conditions (low and neutral pH). However, I do not know if the different pHs...

30 December 2018 9,523 1 View

Is there any way to produce the same random numbers in R when using Linux or Windows?

I'm getting slightly different random numbers depending on the OS (Windows vs Linux) although I have specified the seed using set.seed. Is there anyway to guarantee reproducibility across...

12 March 2018 9,858 10 View

What is the reason of blowing up a system in a simulation?

Dear all, I am performing a MD simulation on a branched polymer through GROMOS 53A6 force field. But, I don't know why when I execute the energy minimization, the system blows up. I have attached...

04 September 2015 7,790 3 View

How should we handle the missing values in test data?

I partitioned my data into train and test sets. I did outlier detection and missing value imputation in my training set. Then, I built a model on this set. I am not sure what I should do about...

31 January 2014 5,536 7 View

How can I import the "Word Net Dictionary" using the "Open Word Net Dictionary" Operator in Rapidminer?

I am working on text mining in Rapid miner. I need to use the Word Net Dictionary. I installed the extension, and I downloaded the dictionary itself. But I don't know how to set parameters of...

25 November 2013 9,922 5 View

Does anybody have any recommended packages or commands to create a Random Forest using C4.5 (based on information gain in R)?

In the package randomForest of R, CARTs (based on gini) are used to create the forest. I need to use C4.5 (based on gain). Any recommendations for packages or commands?

10 November 2013 9,101 4 View

I need a good way to reduce dimension of my data?

I have a data set of 500 records and 90 attributes. What are good ways to reduce the dimension without losing much information? I don't want to do something like PCA, because the interpretation...

04 September 2013 4,139 26 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

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

MGL tools

20 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

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

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