Hi all,
I want to ask how to convert MD trajectory file from schrodinger i.e cms into trr or xtc file format compatible to GROMACS.
I have approx. 150 protein ligands and want to dock all 150 protein ligand on single RNA at a time. Is there any tool available for this particular purpose.
01 February 2019 4,596 2 View
I have a pdb file of docked complex of protein and ligand from patchdock, but there is an error occurring when I am importing it to LigPlot.
01 February 2019 2,880 10 View
I need to integrate an existing neo4j-database into my django project using your package. Is there any best practice or things I need to consider to do this?
10 November 2018 9,447 0 View
I have a multiple checkbox (about 40) in search form of my website. This checkbox contain names of tables stored in database. I am unable to fetch data from columns of the tables in database by...
07 August 2018 4,315 1 View
I made a website where in my search page. I gave checkbox option to retrive data which are stored in our database. when I click on multiple checkbox, I am unable to find the result. what can I do,...
07 August 2018 4,903 3 View
I built a network graph between RBP and non coding element on the basis of positive and negative value of correlation which is statistical parameter on neo4j browser. I just want to impliment this...
07 August 2018 4,628 2 View
Q-How can we construct RBP-miRNA interaction base gene expression regulatory network from CLIP-seq ,RNA-seq and miRNA seq data?
05 June 2018 5,019 4 View
I have a sample data file which contain following data: hsa-miR-101-3p hsa-mir-101-2 AGO1 AGO2 NA NA NA hsa-miR-101-3p hsa-mir-101-2 AGO1 AGO3 NA NA NA hsa-miR-101-3p hsa-mir-101-2 AGO1 AGO4 NA...
05 June 2018 9,056 1 View
I've just started learning Python, and I'm pretty lost right now. I want to run my script on my server. I have no clue where to put my script for it to run. Can someone explain to me how this works?
06 July 2017 7,967 1 View
What would be the possible reason if the sensitivity and specificity of built model is supposed to be about 98 and 95% but accuracy of the same model is low as compare to specificity and...
02 March 2017 9,222 0 View
Could you recommend some articles on Urban Transportation System optimization and Innovation?
13 August 2024 2,595 3 View
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
Please go through my Abstract. I can also share a proposed Thesis Outline.
04 August 2024 2,077 0 View
Read the journal article by Douglas M. Lambert, “The Eight Essential Supply Chain Management Processes,” Supply Chain Management Review, Vol. 8, No. 6 (2004), pp. 18-26
04 August 2024 9,919 4 View
Hello everyone What is your opinion about the introduction of an expert decision support system in which the rules are extracted from existing data without human intervention, instead of being...
31 July 2024 5,785 4 View
After a lot of feature engineering for click-through rate modeling, it feels like it's basically the end of iteration? I mean, it's not cost-effective to keep doing it?
29 July 2024 4,955 0 View
Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar
29 July 2024 3,084 8 View
Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...
28 July 2024 6,553 1 View
If I want to calculate molecular dynamics (Gromacs), do I first need to optimize the geometry of the molecule? For example, I first draw the molecule in Avogadro, and then what? I guess I can't...
28 July 2024 673 3 View
We assume that we can find a statistical matrix mechanics equivalent to Schrödinger's PDE in two consecutive steps: i-Transform the Schrödinger PDE describing the wave function Ψ into its square...
27 July 2024 3,959 4 View