Dear Sir
I want to calculate the SASA energy for protein ligand system. I want to use LCPO algorithm base SASA model. I am also gromacs user.
Hi,
I calculated the SASA for DNA-protein system in GROMACS using g_sas -h command. Did you try it?
Actually, I am running cfd simulation for a heat exchanger which has two fluids one hot and other one is cold fluid. there is a solid domain between them, which I removed and instead I have used...
01 March 2021 9,537 2 View
I am simulating Heat Exchanger. I have tried and tested all the methods to resolve this issue from the internet like refining mesh, improving skewness and orthogonal quality ,extending outlet to...
01 March 2021 6,985 3 View
Which is suitable for use with Python? MySQL or SQL Server? What is your suggestion?
01 March 2021 3,422 3 View
01 March 2021 1,290 2 View
Should I mesh the solid domain ? or should I use wall thickness? or Shell conduction? for Heat Transfer between two fluids of a Heat Exchanger. what is recommended?
01 March 2021 9,785 3 View
I have a virtual machine. My host Pc specs are not that good thats why i went for virtual servers. so basically my host pc has 8gb of ram with nvidia quadro k2200 4Gb DDR5 GPU ,processor intel...
01 March 2021 8,415 1 View
Hello, I am a 3rd year chemistry student and I'm writing my project report on computational chemistry. does anyone know how PBEsol improves upon the PBE functional? Thanks in advance
19 February 2021 7,068 4 View
About crack modeling in ABAQUS: Mode I (pure-tensile cracking) and Mode II (pure-shear cracking), these assumptions may be accruing in theoretical approach (ABAQUS) not practical in Lab....
19 February 2021 6,156 1 View
I am using annual time series data to estimate a VAR model in R. However, when I run the command to find the optimal lag length, I get the following error: Fehler in VARselect(data, lag.max = 10,...
18 February 2021 9,647 3 View
hi everyone I am simulating a unit cell structure in HFSS using Flouquet port having two modes for absorption I have used this formula:- absorption=...
17 February 2021 9,178 2 View
Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...
03 March 2021 9,989 2 View
I am making polymer composite by solvent mixing method. When I am trying to add filler solution in polymer solution it quickly get solidified. How to make them then uinform? It doesn't give time...
03 March 2021 7,540 4 View
I am try to make the Paal Knorr reaction between 2.5 hexnedione and 6-amino hexanoic acid, my problem is type of solvent to use, because 6-hexaminohexanoic acid is soluble in water but I am not...
02 March 2021 4,443 2 View
I want to polymerize TEOS on a surface. I know that NH4OH is a preferred catalyst and an alcoholic solvent should be used .But I can not find certain amounts of each material to use. Does any one...
02 March 2021 1,404 6 View
I need a procedure to extract the ciprofloxacin hydrochloride from aqueous solution by using dichloromethane in detail,. I thank you very much.
01 March 2021 4,306 1 View
I am currently doing my third year design project. I have been assigned to design a glycerol recovery column in vinyl acetate monomer production. The process unit before the recovery column is an...
01 March 2021 9,525 4 View
28 February 2021 8,466 2 View
Hi, I want to calculate the radial distribution function for water molecules around the Na+ ions adsorbed on the surface of a spherical nanoparticle using the gromacs trajectory dynamically? For...
28 February 2021 5,650 1 View
The reaction of APTES with salicylaldehyde in ethanol leads to the formation of imine compound yellow solid which is mention in literature, but I am not getting yellow solid I don't know why? when...
28 February 2021 2,955 2 View
there are solvents and alcohol in the waste water of a factory that produces disinfectants. Increasing this waste water requires very serious operations. Can I treat this waste water with...
27 February 2021 2,609 3 View