I am using Schrodinger for MMGBSA calculation. Can anyone help to fix the error?

18 January 2024 0 8K Report

I am using Schrodinger 2022-4 version. While I run, I get this message. "Logs of component Prime calculations suppressed. (see -report_prime_log option)

" what is the reason for this message and how to fix it?

Badges
Science method

More Mohamed Faries'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

Does continues partial charging/discharging do any harm to the BESS performance and degradation?

For a grid connected BESS (lets say 100 MW/200 MWh system, LFP battery), if we charge the BESS in such a way that whenever we can access power from the solar that will charge the BESS. Hence it...

01 August 2024 9,903 7 View

How can I select cells in prime editing without fluorescence-activated cell separation?

31 July 2024 8,551 2 View

How to Post-fix Mice pup's brains?

I need to Postfix mice brains. I slice the brains using microtome at 40 microns. These are Postnatal days 7, 11, 14, and 21. I am using half the brain for other analysis, so I need to fresh freeze...

31 July 2024 1,123 4 View

Can we find a statistical matrix mechanics equivalent to the Schrödinger equation?

We assume that we can find a statistical matrix mechanics equivalent to Schrödinger's PDE in two consecutive steps: i-Transform the Schrödinger PDE describing the wave function Ψ into its square...

27 July 2024 3,959 4 View

I am trying to find phonon, and when i run calculations, there is error ?

how to fix this error, from phq_readin : error # 1 DFPT with the Blochl correction is not implemented I am attaching my ph.in file.

23 July 2024 4,649 2 View

Is it true that there is a physico-statistical meaning to the constant π other than circular geometry but the iron guardians of the SE deny it?

We assume that there is a physico-statistical meaning to the constant π other than circular geometry, but the iron guardians of the Schrödinger equation deny this. The iron guardians of the...

22 July 2024 4,285 9 View

How to extract binding energy from pv.maegz file without using Schrodinger?

I have conducted virtual screening using Schrödinger on a database of 17,000 molecules. Unfortunately, I cannot use the system with the Schrödinger license at the moment. I am trying to find a way...

18 July 2024 2,881 4 View

How to fix install package meta in R?

> library(meta) Error: package or namespace load failed for ‘meta’ in loadNamespace(i, c(lib.loc, .libPaths()), versionCheck = vI[[i]]): there is no package called ‘numDeriv’

18 July 2024 3,536 0 View

GIS (How can i fix when it appear in mines despite selecting WGSWGS 84 / UTM zone 38N?

I have a problem with geo-referencing a shape file. How can I fix it when it appears in mines despite selecting WGSWGS 84 / UTM zone 38N?

18 July 2024 2,696 1 View

Why in some wavelengths there are "overflows" in my Carbon dot UV-Vis Spectroscopy results(Emission segment)?

Hi everyone I have got this test in a fixed excitation and various emissions. In some wavelengths there are overflows which make the resulted analyze different from other carbon dots. Is it normal...

18 July 2024 4,244 2 View