Constant-pH calculation in NAMD tool?

12 September 2021 0 5K Report

Hi,

I'm writing regarding help for NAMD constant -pH tutorial . I have seen number of tutorials and basic tutorial of NAMD on its official website, yet couldn't find a specific one for constant-pH calculation.

The thing is ,after generation of .psf file from .pdb file ... I'm unable to understand that how to set pka value ....i mean in my protein number of titration residues present ..Do i have to set pka value for each and every residue?

Help would be appreciated.. thanks..!!!

Badges
Science topic

More Neeraj Kumar's questions See All

Which is the most efficient etching solution for nickel based alloys?

Which solution reveals the microstructure and features of nickel-based alloys?

02 March 2021 2,221 3 View

Which is the most convenient manufacturing software for Additive Manufacturing?

Which tools can be used to generate machine codes for additive manufacturing?

02 March 2021 7,220 2 View

Which is the best place in the world for the plant biotechnology research?

I am searching for a good place for the Post Doc,

02 March 2021 4,053 3 View

Which SAR dataset to use for generating coherency matrix and performing target decomposition (Description) ?

Working on chandrayaan-2 DFSAR data, there are three datasets available: 1) Slant range image data product: The slant range complex image file. Each pixel is represented by two 4-byte floating...

02 March 2021 8,481 3 View

How does one access the Cranet survey data on HRM practices?

Hello, The Cranet website does not provide any lead to the data obtained from their multinational survey on HRM practices. Any help on accessing the data would be most appreciated. Thank...

01 March 2021 9,536 3 View

Genome-wide gene identification protocol ?

Is there any book chapter/book, webpage or research article available to understand genome-wide gene identification?

28 February 2021 8,095 1 View

Can the problems of overfitting be solved without cross validation?

For an overfit data set the cross validation error will be much bigger than the training error. Is it true or false?

23 February 2021 3,616 2 View

Research Gate Does it help researches to publicize their scientific work ?

In my opinion, the RG site is useful in solving scientific problems and shows the researcher's ability. Besides, the separation of the H-index from the self-citations and the overall index is an...

22 February 2021 3,894 6 View

How to Study a proton NMR of Graphene prepared by Electrochemical Exfoliation technique?

I performed a Proton NMR of graphene powder prepared by electrochemical exfoliation technique. It shows some peaks. But I can't understand it.

21 February 2021 8,947 3 View

How to classify and recognize unseen image class in document sorting?

To sort the scanned document image I have to determine the class of document. But no of classes of image will keep on adding even after training. So at time of inference first I will detect unseen...

16 February 2021 4,501 3 View

Does the pressure(-600 mmHg) affects pH?

When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...

03 March 2021 4,892 5 View

Do you know any MR image dataset?

I would like to research on MR images (0.5T and 3T). Can you please suggest some websites that I can download dataset including both 0.5T and 3T MR images? Thank you.

02 March 2021 7,735 3 View

Do you know good and user-friendly programs to measure plant quantitative traits?

For my research i will need to measure plant quantitative traits (especially leaves area and roots length, but would be nice to add some more information). I recently discovered...

01 March 2021 5,035 2 View

How to remove the residual PDMS on the silicon mold?

Incompletely cross-linked pdms are difficult to remove.

01 March 2021 798 3 View

Any suggestions for a website that allows you to create questionnaires and gather unlimited data (Totally free)?

I have found only four of them; www.surveyplanet.com www.online-anket.gen.tr www.surveey.com and of course google forms. Expecting to see your suggestions if there is any. Thank you

28 February 2021 3,237 3 View

Which database would give me this list of chemical components?

Dear colleagues: I would like to know if anyone knows of a database that gives me the parameters pH, K, K, Mg, P, C, N, Zn, Cu, Ni and Cd of common foods. I find a lot of information of proteins,...

26 February 2021 5,525 3 View

Why is NH4OH added in heavy metals limit test?

The limit test I'm referring to is USP method II. In this procedure you need to dropwise add 6N of NH4OH to the sample until it the pH is alkali. After that you need to dilute and add HOAc until...

23 February 2021 2,049 3 View

Best plasmid could be used as a standard curve for AAV titration?

I have been trying to have a good AAV titration for my production and I have tried different plasmids to set up as a standard curve but each one behaves differently. i am trying to use ITR for...

23 February 2021 5,167 3 View

Do I need to ask permission to use pictures for my questionnaire?

I would like to use some photo from a government website for my questionnaire. But, different photo is from the different owner. So, should I just get permission from that government body or still...

23 February 2021 1,631 3 View

How can I get the coding gene sequences of Hela and U2OS cell lines? Is mRNA sequence of Hsp90 alpha tissue specific??

I am looking for hsp90 mRNA sequence in Hela and U2OS cell lines, I have tried through ncbi but always the output is hsp90 in homo sapiens not in the specific cell line. Kindly, could any one...

22 February 2021 1,853 3 View