how can I obtain formula to calculate "kb" and "cth" in ffbonded file?

Hi Dears, I want to add a new molecule to Amber99 force filed of gromacs. But I dont know how I can obtain formula to calculate "kb" and "cth" in ffbonded file. can any one help me?

31 December 2018 3,547 0 View

How can I calculate the active surface area for electrochemical biosensor in order to determination of sensitivity?

I want to calculation of sensor sensitivity. it is described by calibration curve slope/active surface area. but I don't know how i can determine active surface area

09 October 2018 6,681 2 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

How to get onecolumn document from standard IEEE ACCESS LateX template?

I have prepared a manuscript in IEEE Latex template, but for some purpose, I need to prepare a word file as well (detailed format is not required). Compared to two column .tex file, one column...

02 March 2021 1,830 3 View

How can the modification of garden soil cause global warming?

Hello, I am working on a soil project and I found a primary research article that tests how the modification of agricultural soil can cause global warming, using a thermal collector, however I...

02 March 2021 7,161 3 View

Does anyone know how to plot my station to a section plot on Ocean Data View (ODV)?

I made a vertical section plot with WOA .nc file on ODV, and now I want to plot my stations (csv. file) in it. Does anyone know how to import my points to the section? They are two different...

01 March 2021 3,610 1 View

Does anyone know to clarify these changes?

01 March 2021 1,290 2 View

How can I convert .vesta file to a .cif file?

I've used the "export data" option in Vesta software to convert my unit cell into a cif file however when I use that cif in atomsk it shows error such as "can't read the position of atom 0". If I...

28 February 2021 4,966 3 View

How can we use a hybrid element in Abaqus Dynamic/Explicit for impressible materials?

Hi, all! How can we use a hybrid element in Abaqus Dynamic/Explicit for impressible materials? I have not find the choice for explicit element in Abaqus CAE. I am wondering whether it is possible...

25 February 2021 9,936 2 View

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25 February 2021 5,713 1 View

Anyone that can help with Maxquant TMT16plex which is missing?

Hi I am very new to proteomics analysis. I have got raw files from core facility running thermofisher TMT 16plex 4 hours. I cannot find on maxquant the option TMT16Plex there is only up to 11...

25 February 2021 1,675 3 View

How to search for crystal structure for material with atomic position labelled?

I am using the crystallographic open database and materials project to search for cif file but the exact structure is not mentioned or how can I deduce that the given structure and atomic position...

23 February 2021 6,723 2 View