How to read gaussian fchk file?

I have run the required calculation for the force constant value in Gaussian successfully and have converted the file.chk file into fchk via formchk. So is there any software which can give...

03 April 2018 699 0 View

During simulation of glucose O5 atom and anomeric OH group are getting attached together.what could be possible reason?how important is charge?

I am facing a problem in (0GA+ROH) GLYCAM carbohydrate parameter while doing force field preparation for glucose molecule in AMBER. I have used Gaussian optimized structure and calculated the MK...

10 November 2017 3,045 0 View

How can calculate resp charge?

I want to know how calculate the resp charge. I have followed the tutorial for understanding of resp charges in amber 16. For calculating the charge i have used only "linker part"...

10 November 2017 4,040 1 View

Why serine amino acid is behaving like a positive entity in protein electropotential surface?

I have serine aa in the core of protein behaving as a positive entity which i inferred from electropotential surface. as it contain OH negative its should behave as negative entity. I am not able...

09 October 2017 8,375 1 View

How can set a parameter for Ag+ ions in AMBER16?

31 December 2016 7,626 4 View

What is the meaning of EPW in water box ?

When I solvate the protein in AMBER16. EPW H2O shown in (AMBER output file) solvated PDB file.I don't understand what is the meaning of EPW. I have attached screenshot. kindly let me know.

31 December 2016 5,528 0 View

What is your perception on using visual analysis or quantitative approaches to evaluate data from single-case research designs (n of 1 trials)?

Results of single-case research designs (i.e., n-of-1 trials) are often evaluated by visually inspecting the time-series graph and computing quantitative indices. A question our research team is...

03 March 2021 687 1 View

How can I make stacked bar graph with scatter plot?

I want to make a stacked bar graph with showing each data value as dots. I tried with graph pad prism, version 6, but could not succeed. Does anyone have tried before making such graphs?

01 March 2021 9,383 1 View

What could be reason for getting such type of graph for complex impedance in case of polymer blend films?

Its effect appears in real part of ac conductivity also. Can anyone suggest any reason behind it?

26 February 2021 3,487 3 View

How to measure angle between laser travel path and machine axis in Laser Measurement system?

25 February 2021 1,987 3 View

Can I use a graph from a another source in a thesis?

I have a permission from X company to use their graph from a report, but they have a reference in the bottom left corner of the graph as follows: "Source: Database Y". Is it OK to use this graph...

24 February 2021 2,269 3 View

I have need of XRD graph analysis software for phase identification. Can you please provide links for software tools which can be downloaded?

i am trying to download x'pert high score software, but can't download it. please do suggest software for phase analysis

24 February 2021 5,687 4 View

Could you please suggest to me research in which a relation between the shear wave velocity and the degree of saturation for stone was discussed?

Hi all, I am looking for a graph or a relation that relates the degree of saturation and the shear wave velocity for the marlstone. Looking forward to your suggestions Best Regards

24 February 2021 9,690 1 View

Algorithms to filter corrective max and min from a set of data?

I've got this 5 year Direct Normal Irradiance data I downloaded from https://re.jrc.ec.europa.eu/. I ordered this by year and by every 24 hours because I need the DNI curve by max in summer, min...

17 February 2021 2,777 5 View

There is any numerical criterion for identifying neighbours for Voronoi /Gabriel graphs?

If there is a set of n points in a plan (with known x, y coordinates), can I use a numerical criterion to establish if two points are neighbours, given the definition of a neighbour for Voronoi...

17 February 2021 6,914 4 View

Can anyone name this graph type?

I've attached a recreation of this graph type that I need to make for study reports. The clients have sent them to us in the past, but I am trying to make the reporting process more streamlined,...

15 February 2021 9,795 3 View