How to calculate π-π staking by using gromacs software?

More Yang Wang's questions See All

How to construct a topol file on graphene by using gromos54a7 forcefield?

how to construct a topol file on graphene by using gromos54a7 forcefield? Assuming we used gromos54a7 forcefield, not oplsaa forcefield. I just constructed a topol file through building...

11 December 2016 2,590 2 View

Why the structure of lysozyme and ultrasmall graphene were burst in the MD process using gromacs software finally?

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10 November 2016 6,960 2 View

How to use the function of gmx trjconv from gromacs software?

I met a trouble in working on gromacs software. I have RUN a energy-minimization process for 50ns. But only the frist 10ns is enough to illustrate the question that I studied, so I neet to drop...

01 January 1970 3,018 2 View

How to learn more about SPSS and its Application?

I would like to learn more about SPSS and Its application especially in regards to data analysis. Please suggest me how I can learn more about it. Thank you so much.

11 August 2024 9,101 4 View

Can I base on reverse DNA sequences to perform alignment, convert to amino acids and GenBank submission?

I have reverse sequences (AB1 format), can I base on reverse DNA sequences to perform nucleotide alignment, convert nucleotides to amino acids and deposit the sequence in GenBank database?

11 August 2024 5,138 1 View

Baseline drift in HPLC? What causes this?

Hello, Why do i see this baseline drift when i compare my blank (black) to the sample (blue)? Any suggestions as to why this happened? Thank you!

11 August 2024 3,770 4 View

Text-Communication from the M1 Hand Area using BCI—and then there is Elon Musk?

Willett, Shenoy et al. (2021) have developed a brain computer interface (BCI) that used neural signal collected from the hand area of the motor cortex (area M1) of a paralyzed patient. The...

10 August 2024 7,180 0 View

Has anyone applied Python in the field of textile engineering for data analysis, automation, or smart textiles?

I'm currently exploring the application of Python in textile engineering, specifically in areas like data analysis, process automation, and the development of smart textiles. I'm interested in...

10 August 2024 7,429 2 View

How can I use the cif data obtained from rietveld refinement extracted via gsas2, for microstructural analysis using ETEX software?

09 August 2024 7,718 0 View

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 View

How to prepare the nanoparticle treated fungal sample for Environmental SEM analysis?

A fungal strain was treated with nanoparticles. We want to do an environmental SEM analysis. So could anyone share your views on preparing the sample? Thank you.

07 August 2024 5,307 1 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

Ger Koper

Did you try the GROMACS support (link below)?

http://www.gromacs.org/Support

Yang Wang

dear friend, I have read this web, but found nothing.

Ger Koper,THANK YOU VERY MUCH!

good luck to you everyday!

Did you try one of the mailing lists?

thank you,Ger Koper, but I am not one of mailing lists.

Maybe you should subscribe to one?