[DFTB-Plus-User] Mulliken analysis along the trajectory

[Lyu, Dongyu]

Dear Bálint,

Thanks for your reply.
For the charges, why the printed charges in the xyz output file for the last frame are different from the atomic gross charges written in the detailed.out? Are they the same property?
Regarding EPS, Is it possible to extract the value of the electrostatic potential at the position of the atom for each frame during the simulation?

Best regards,
Dongyu


________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: Wednesday, February 28, 2024 4:14 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Mulliken analysis along the trajectory

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Dear Donyu,

you can find the atomic gross charges in the xyz output file, just after
the coordinates, for every atom. This is a convention several programs
understand.

What do you mean by ESP? The value of the electrostatic potential at the
position of the atom?

Best regards,

Bálint

On 27.02.24 16:30, Lyu, Dongyu wrote:
> Dear DFTB-plus-User group,
>
> I am trying to perform the ground state dynamics of a molecule in gas
> phase and run the Mulliken Analysis. In the output files I can find the
> atomic gross charges in detailed.out , which contains the detailed
> information for the last frame only. Is it possible to do this analysis
> along the trajectory and print out the Mulliken charges for each step
> during the simulation? What should I change in the input file?
> Also, is it possible to print out the ESP of each atom during the
> simulation?
> Here is the input file I used:
> Geometry = GenFormat {
>   <<< "TMP.gen"
> }
>
> Driver = VelocityVerlet{
>   TimeStep [fs] = 1.0
>   Thermostat = NoseHoover {
>     Temperature [Kelvin] = 300
>     CouplingStrength [cm^-1] = 3200
>   }
>   Steps = 10000
>   MovedAtoms = 1:-1
>   MDRestartFrequency = 1
> }
>
> Hamiltonian = DFTB {
>   Charge = 4
>   SCC = Yes
>   SCCTolerance = 1e-7
>   MaxAngularMomentum {
>     C = "p"
>     N = "p"
>     H = "s"
>   }
>   SlaterKosterFiles = Type2FileNames {
>     Prefix = "/people/FMO/slko/slko/"
>     Separator = "-"
>     Suffix = ".skf"
>   }
>   ThirdOrderFull = Yes
>   HubbardDerivs {
>     C = -0.1492
>     N = -0.1535
>     H = -0.1857
>   }
> HCorrection = Damping {
>     Exponent = 4.0
>   }
>
>   Filling = Fermi {
>     Temperature [ Kelvin ] = 300.0
>   }
> }
>
> Analysis = {
>   MullikenAnalysis = Yes
>   WriteNetCharges = Yes
>   CalculateForces = Yes
> }
> Options = {
>   WriteDetailedOut = Yes
> }
>
> ParserOptions = {
> IgnoreUnprocessedNodes = Yes
> }
>
> I would appreciate it if you could help!
>
> Best regards,
> Donyu
>
>
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Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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