Is it possible to automate GROMACS ?

More Mohamed Emad Barhouma's questions See All

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,615 1 View

How much total RNA concentration to be extracted from sorted plasma cells from bone marrow of C57BL/6 mice for RT-PCR ?

i have sorted anti-NP specific plasma cells from bone marrow of C57BL/6 mice at certain times after immunization with variable counts and isolated total RNA using TRIZOL method for RT-PCR using...

05 August 2024 8,835 1 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

Is someone interested in testing some of our new Alluaudite compounds (Molybdate) in the fields of heterogeneous catalysis and photocatalysis?

We have an original Alluaudite-Molybdate we want to test for catalysis and photocatalysis applications.

04 August 2024 2,261 1 View

Has anyone used Jump 2 before?

Jump 2 is the 1st app scientifically developed to measure your jump height.

31 July 2024 8,194 0 View

Why applying a saved template of a bar chart in a different/new one doesn't take effect in SPSS?

Using SPSS, I made my edits in one bar chart — e.g., font type and size, hiding grid lines, and colours, namely: blue, orange, green, purple, and grey for 5 bars, respectively, etc. — and I saved...

29 July 2024 1,981 1 View

IHC profiler in image j software. has anyone used it to quantify nuclear DAB positivity?

Dear researchers. I tried using the IHC PROFILER in image j to quantify nuclear DAB staining. I followed the instructions in the original article by "Varghese F, Bukhari AB, Malhotra R, De A...

29 July 2024 2,229 0 View

While using the IHC PROFILER plugin in image j software, to quantify the epithelial cytoplasmic DAB staining do you crop remove the stromal tissue?

My question pertaining to the DAB staining in cytoplasm of human oral squamous cell carcinoma tissue. When quantifying the epithelial cancer cells do we have to crop remove the stromal tissue?...

29 July 2024 2,682 6 View

What is EPOC ?

Excess post-exercise oxygen consumption

16 July 2024 366 3 View

How calculate the conversion alph from tga analysis?

I read it Convert the y-axis from mass loss to degree of conversion (100-x)%. What if tga analysis have residual char, for example at mass loss% 27% Is it the same eqation to get conversion...

15 July 2024 4,218 1 View

Has anyone applied Python in the field of textile engineering for data analysis, automation, or smart textiles?

I'm currently exploring the application of Python in textile engineering, specifically in areas like data analysis, process automation, and the development of smart textiles. I'm interested in...

10 August 2024 7,429 2 View

Where can I find the recent population of Indian cities (2020s) ?

Census data seems only to reach the year 2011, but there might be estimates somewhere that I cannot find? I am looking not only for the largest cities but also towns etc. Thanks!

10 August 2024 857 4 View

I can't see the ssDNA band after performing asymmetric PCR. Is there any way to do this?

After performing symmetric PCR, PCR purification was performed. Afterwards, asymmetric PCR was performed using the PCR purification product as a template, but no ssDNA band was confirmed in the...

08 August 2024 1,668 3 View

Gromacs first step of minimization ?

I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...

07 August 2024 2,598 1 View

Why Powder XRD is performed after cruhsing a crystal if Single Crystal XRD analysis of the same crystal has been performed already ?

What information we can get from PXRD analysis other than from SCXRD analysis of a crystal ?

30 July 2024 6,261 4 View

I am looking for the permission to use the OLBI survey. Does anyone know where I can obtain that information?

I have reached out to the original creator Dr. Demerouti but have had no luck with a response. I am completing my IRB form and need the information or permission by tomorrow. I know short notice,...

29 July 2024 3,684 0 View

How to know the b axis of a single crystal?

How to apply magnetic field parallel to b axis of any crystal

29 July 2024 4,083 2 View

Can anyone help me explain my problem?

Hi, Now I am doing a single-base editing by using HiFi Cas 9, guideRNA, single stranded DNA, HDR Enhancer V2 and my tranfection mehtod is lipofection (RNAiMax). Unfortunately, after gene editing,...

26 July 2024 2,136 0 View

Can anyone help me with in providing the procedure for purification of GSTtagged protein by gst affinity chromatography without an automated machine?

Purification of gst tagged protein

25 July 2024 1,720 0 View

How we can use lattice-based cryptography for construction of S boxes?

Please suggest basic literature on lattice-based cryptography. A kind response from the cryptographic community will be highly appreciated.

24 July 2024 6,291 4 View

Mohamed-Mourad Lafifi

Dear Mohamed Emad,

I suggest you to see links and attached file on topic.

http://www.gromacs.org/About_Gromacs

https://www.amazon.fr/Solving-Software-Challenges-Exascale-Markidis/dp/3319159755

Best regards

Ali Abdul Razzaq Altahir

Yes.

Propably.

I expect , yes

Ze-Fan Yao

Using packmol