Can anyone advise how to modify the water model and which force field is used?
Dear all, I have a quarry regarding the temperature effect on the pi-pi interaction. Thank you
04 May 2018 4,220 1 View
Dear all, Can anyone refer me the literature about the effect of the pi pi interaction on the free energy of solvation. Thank you
04 May 2018 8,181 0 View
What are the advantages for the algorithm based on compactly supported orthonormal wavelet bases
10 November 2016 6,918 0 View
Atime-series database stores sequences of values or events obtained over repeated measurements of time (e.g., hourly, daily, weekly). Examples include data collected from the stock exchange,...
10 November 2016 9,691 3 View
I need to find order of convergence of a method How to find it
10 November 2016 544 2 View
how we can calculate order of convergence of hankel transform?
10 November 2016 9,110 0 View
10 November 2016 1,365 1 View
I want to ask one question related to data processing in Topspin. I done 10 1-d diffusion experiments. Now I have to find the area under one peak(in all spectra) and then I have to plot it. After...
04 May 2014 1,859 4 View
What is an apolar molecule? There is a special category in MARTINI coarse grained force field.
04 May 2014 3,765 0 View
I have to study diffusion by gromacs. I want to calculate full tensor of diffusion coefficients. I am using "g_msd -ten". But it is giving me only one value. I want to ask that my command is...
02 March 2014 4,775 4 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
Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...
06 August 2024 1,495 2 View
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...
03 August 2024 3,371 3 View
I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?
02 August 2024 3,143 4 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...
31 July 2024 781 1 View
Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...
29 July 2024 1,092 2 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
Good day, I am a student trying to work on Autodock for a project regarding Ligand-DNA interaction so i am quite new to molecular docking. i have followed tutorials and did all the steps...
28 July 2024 2,136 4 View