For protein kinases, how long simulation is required to see the conformation change from DFG-in to DFG-out?

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Can we block unwanted images during the x-ray prediction?

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No title

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The procedure compute?

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error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

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error in modelling model in Abaqus

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MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

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MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

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MGL tools

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fatal error

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fatal error

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fatal error

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fatal error

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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 ??:?

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Ramin Ekhteiari Salmas

If I'm not wrong, it may take at least 1 millisecond. You can try with accelerated MD simulations or umbrella sampling if you are aware of the activation pathway.

Krishnendu Bera

I'm agree with Ramin. You should do enhance sampling like metadynamics/SMD/umbrella sampling etc. It's difficult to predict the time scale in classical simulation before doing it. You may get your desire results within nano seconds or microseconds.