Is it possible to take a pdb file generated from docking results for molecular dynamics study in VMD and NAMD system?

I want to use a pdb file got after docking of a ligand to protein using autodock4 in molecular dynamics calculations with the help of VMD and NAMD only. I have a very little idea about VMD as well...

08 September 2018 7,894 0 View

What is suitable free softwere for coarse grained molecular dynamics in Windows systems?

08 September 2017 8,224 0 View

How can I calculate polarizability and hyperpolarizability using Gaussian? What are keywords for it?

I was tried the keyword "polar" for the calculation. I was unable to get the result. I need a suggestion about it. Please tell me keywords that I can use it in Gauss view 5.0 for calculation....

07 August 2015 1,261 7 View

Can anybody help me about DOCKING of DNA by autodock4?

31 December 2014 7,947 4 View

Uploading problem: how can I upload structure factor file?

09 October 2014 7,564 0 View

How can I get supplimentary file of a crystal after solving X-ray crystal data?

Method to get supplimentary data using Appex and WinGX software or any other sources?

31 December 2013 8,338 3 View

How can I integrate a routing protocol in a tiny device (e.g. Raspberry Pi)?

Hi Community, I'm facing the issue of integration/compiling a new routing protocol in a WSN simulator. The final goal is to successfully add, configure this routing protocol in hardware devices...

01 March 2021 9,332 6 View

How to address this issue in the analysis of Real-Time PCR results?

To dear Researchers, I was analyzing a series of concentration for estimation of Real-Time PCR efficiency. The concentration was 1:10. I used MS-excel to evaluate Slope. The result of slope was -8...

01 March 2021 8,683 4 View

Can I download BibExcel for MacOs?

Hi everyone, I would like to ask how I can download BibExcel software for MacOs? There are some links which are supported by Windows but I could not find it for Mac. or is there any other software...

01 March 2021 652 1 View

Anyone with some Transgenomic Wavemaker software? Seeking help from the chromatography community?

I am trying to seek out some Transgenomic Wavemaker software (happy to purchase a computer too) to operate a fraction collector. The only way to connect to the fraction collector so far is to...

23 February 2021 9,181 1 View

Best excel chart to compare algorithms' running time?

Hi I want to compare the running time of robotic path planning algorithms. The grid size is 8X8. I have 100 scenarios of start and goal positions.. Each scenario is run in three obstacles ratio...

22 February 2021 621 1 View

How do I add a udf to Ansys fluent and does it need to be compiled before hand ?

I have a Define_CG_Motion udf written in c where do I add it to my Ansys fluent project and does it need to be compiled before that?

21 February 2021 9,347 3 View

How to open an old ".MTS" file containing spectroscopic data?

Hi supreme hive-mind of the internet, we have some old *.MTS files that are supposed to contain spectroscopic data, probably some coordinates and a long list of single line spectra. Basically,...

16 February 2021 9,385 2 View

Room Occupancy Calculation ?

15 February 2021 1,997 6 View

How to check if the PMF profile obtained from ABF simulation is correct?

I am doing ABF simulations to calculate ligand binding enegy. The PMF profile that I get using single long ABF simulation is attached as pmf_total.png. When I do this ABF calculation with 10...

10 February 2021 4,170 2 View

What is the Greedy windowed algorithm description?

Hi Dear Ph. D., I have carefully read your paper on anomaly detection in smart meters. Unfortunately, the research does not decribe the greedy windowed algorithm, neither its complexity, nor the...

10 February 2021 2,462 3 View