How do make optimization job run faster?

09 June 2023 0 1K Report

I am trying to optimized a C10H10 rhamnolipids complex with metal using B3LYP and def2-SVP opt summitted using an HPC and its been running for the past 2 days. Could this be the basis sets chosen ? Any help from the community.

More Dare Ayoade's questions See All

What software to to generate an acceptable molecular pdb structure for charm gui?

I created a pdb rhamnolipid molecular structure using gaussview and I tried using charmgui to create generate files for my molecular dynamic simulations. But unfortunately, charm gui wont create...

11 March 2024 8,312 1 View

How do I fix "Error reading general basis specification" ?

Am working on optimizing lipid/metal system using gaussian, but am getting the " Error reading general basis specification" Any help in fixing this. I have attached copy of my input file Could...

23 June 2023 7,918 1 View

What is the best DFT functional and basis set for structure optimization of Organic molecules complexes with metals such Cu, Pb, Zn?

11 June 2023 7,697 7 View

To engage in Scoping review, may I ask the number peer reviewed paper to be used for the review?

Thanks for your support

18 February 2023 6,110 0 View

Can a fractured schist be an aquifer?

Deep explanation on how it can serve the purpose

14 February 2023 812 3 View

How can I determine protein expression level in the brain using quantitative RT-PCR?

What protocol is best for determining the protein expression level in the brain using quantitative RT-PCR? Brain tissue preservation suitable for the protocol and how to analyse

21 January 2023 7,884 3 View

PCR product using agarose gel?

I am presently experiencing an issue with my PCR analysis. I ran an agarose gel to see the product size formed from my PCR reaction. Unfortunately, there was no band on the gel, which may imply...

15 January 2023 9,850 5 View

Why do we have to use both forward and reverse primers for gene amplification/expression?

Often time I see scientists using both forward and reverse primers for amplification of a particular gene.. Is it really necessary??

31 December 2019 2,818 5 View

What type of buffer should I use to homogeneize samples for a pyruvate kinase assay using abcam kit?

Hi! I want to perform a pyruvate kinase assay using the abcam kit, unfortunately there is not enough buffer supplied in the kit to perform homogeneization and dilution of my samples (pig...

27 November 2017 4,185 2 View

Can anybody help on how to use COMSOL for simulation of SI engine?

Anytime I load the Chemkin for octane, it will run for sometime and later will bring an error. I have tried many Chemkin data with not less than 172 species to no avail. I will appreciate anybody...

30 March 2017 9,937 3 View

Can you connect an HPLC to a Mass Spec only at a certain time point?

Can anyone explain this method? Especially the last statement where it says only at 1.5 to 2.5mins was the MS/MS connected to the UPLC. How is that possible, is it a feature in this specific...

11 August 2024 8,141 3 View

Separation of organic acids-HPLC?

Hello What should be done to separate and identify organic acids in HPC when their RetTime is the same?Like oxalic acid with Propanoic Acid.or acids that have a very close RetTime.

07 August 2024 8,782 3 View

AUX gas reading problem on QE with full MS and PRM method in one run?

Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...

06 August 2024 4,953 0 View

RNA later for the preservation of RNA in fecal samples at room temperature for one day (37°C)?

I am planning to collect human fecal samples for metatranscriptomic analysis using MGI. These samples are from indigenous people living in a region with high temperatures. I will have access to a...

06 August 2024 1,367 3 View

How can we use mobile apps for improving students' academic performance?

Mobile apps can be a powerful tool for enhancing academic performance, how can we use mobile apps for improving academic performance

04 August 2024 9,492 0 View

People weight in Oaxaca Blinder Decomposition on R?

Hello guys! Do you have experience running a Oaxaca-Blinder decomposition on R applying person weights. How do you suggest doing it? I have a variable PERWT which gives more information on how...

04 August 2024 6,033 0 View

Which test should be used to study association among demographic profile and awarness level?

i have to study the awareness and adoption level of cloud computing in a district of India. i also want to use association among demographic variables like gender, age, education, income etc and...

02 August 2024 2,420 3 View

How to improve peaks separation in HPLC?

Hi everyone, I'd like to better separate two close peaks coming from a bioconversion sample, I'm currently using a C18 KromaPhase 4,6mm Ø.I. SCHARLAU, particle size (µm): 10, pore size (Å): 100,...

30 July 2024 435 3 View

How to perform EEG source analysis on each trial of data separately?

Hello Everyone I have a question about structure for connectivity analysis on sources. My goal: preprocess and cut data into trials create headmodels, using template MRI file perform source...

30 July 2024 2,744 1 View

How to add Cr parameter in autodock?

When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!

29 July 2024 488 0 View