Can anyone help me to fix the error “emergency stop, too many density pts" in runpixelc from CLP-Pixel?

01 June 2023 0 8K Report

I´m trying to perform energetic calculation for Ni(II) complex with runpixelc module from CLP-Pixel program from two density files (NAMExxa, NAMExxb) obtained by gaussian16, but a message indicating “emergency stop, too many density pts 180 200 280” is shown.

Badges
Science topic

More Hiram Perez's questions See All

Could you recommend some articles on Urban Transportation System optimization and Innovation?

13 August 2024 2,595 3 View

Is there any cases algae not using the nutrient from the wastewater and grow normally?

I am working on microalgae cultivation using waste water. The initial concentration of nutrients were less but the microalgae has achieved biomass growth of 2 g/L. The final concentration of...

08 August 2024 4,812 2 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

Articles on" Gender disparities i leatherwork education"?

Articles on" Gender disparities i leatherwork education"

07 August 2024 2,500 0 View

Why results of ROS flurescence are negative as there was no bacteria within?

Hello. I am working on ROS production of two systems: system A is cerium oxide and hydrogen peroxide, system B is cerium oxide nanoparticle, hydrogen peroxide and potassium bromide. I did some...

04 August 2024 5,974 3 View

What should I do with parameters that are not relate to my simulation in MyLake model?

I want to Estimate surface heat fluxes using MyLake, but I don't have all the initial values in model parameters section and other sections,is there a way?

04 August 2024 1,537 1 View

Why reactivity isn't increased with more empty spots in valence shell?

If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...

03 August 2024 4,787 2 View

Why is the molecule's orientation with an electric field affect polarizability?

Why is the molecule's orientation with an electric field affect polarizability? Electrons are diffuse enough to be independent with respect to orientation and effect of electric field on...

03 August 2024 7,843 1 View

Why don't d-orbitals split themselves, why does it take a ligand? why don't protons from ligand repel nucleus split d-orbitals?

why don't d-orbitals split themselves because of themselves without the presence of ligands? Electrons are indistinguishable. Why wouldn't it be more correct that protons from a ligand split the...

03 August 2024 3,589 3 View

Why doesn't chromium 2+ ion use all its d-orbitals to receive lone pairs from six waters in [Cr(H20)6)]3+?

I'm guessing it's because the ligand experiences too much electron repulsion or proton repulsion from the chromium to insert them close to the 3d-orbitals which are close to the metal nucleus. Is...

03 August 2024 1,370 1 View

Since nanoparticles can be used for redshift. How the energy conservation can be explained?

Since nanoparticles can be used for redshift. How the energy conservation can be explained. Can this be related with downconversion phenomena, in which an energetic photon is splitted into two low...

15 May 2024 5,641 6 View

How is artificial intelligence used in environmental sustainability and climate change and artificial intelligence in renewable energetic systems?

11 March 2024 1,004 0 View

Can the presence of a charged molecule in close proximity affect the pKa?

I am curious whether the pKa of a charged side chain on the surface of a protein can be influenced by the charged state of nearby amino acids. My hypothesis suggests that, in comparing Figure 1A...

26 January 2024 7,394 3 View

How can we interpret the thermodynamic terms from CaFE Software?

We have used CaFE Software to predict the binding free energy of our protein-ligand complexes from our molecular dynamics simulations. Fortunately the Software has run successfully however don’t...

10 October 2023 3,592 2 View

Are the oil-water partition efficient (logP)and Topological polar surface area (TPSA) of energetic compounds related to their molecular stability?

Are the oil-water partition efficient (logP) and Topological polar surface area (TPSA) of energetic compounds related to their molecular stability? How do these parameters relate to the molecular...

18 September 2023 6,021 2 View

Why does drain is more sensitive region when transistor is in OFF state in soft error mechanism?

If we consider a standard CMOS inverter, when the input is logic 0, and the output is logic 1, the NMOS transistor is in its OFF state, and its drain junction is then the sensitive one. and it...

26 August 2023 699 1 View

What can be the magnitude of GWs produced by cosmic rays?

Gravitational waves that are detected by the current detectors are of long wavelengths and are hence low on energy, but during the initial phase of the universe high energetic phenomena like...

03 July 2023 3,132 3 View

How to adjust for natural change in a control group when analysis an intervention group?

I have two groups of patients, one is a control group and one is an intervention group. All patients have baseline measurements and then measurements at three months. This is in a clinical...

27 June 2023 8,077 3 View

Is there anyone already committed in doing a meta-analysis in the economic field, especially on the energetic sector?

Hi to the all ResearchGate community, I would appreciate some advices for conducting a meta-analysis on RECs! All suggestions are accepted and helpful for me!

07 May 2023 1,777 1 View

How to calculate the deltaG binding between ATP-Mg and a protein using the MMPBSA or MMGBSA method?

From molecular dynamics simulations, using the 14SB and AMBER16 force field, I have tried to calculate the interaction between ATP-Mg and my protein of interest with the MMPBSA and MMGBSA methods,...

06 October 2022 1,793 0 View