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?
I want to do some magnetic property calculation. For this reason I want to get some idea about this software from some user.
31 December 2018 7,743 0 View
I want to md simulation on nanocluster iron for radiation damage at 300K. Is it difference just for periodic boundary condition or anything else like constant temp, heat sink etc?
11 December 2018 1,635 0 View
I am doing md simulation for radiation damage in FCC iron. Here is my input script: I have tried this script with and without pka velocity and getting exact same simulation. my target is to...
08 September 2018 6,694 0 View
Hi Atomicrex user, I want to generate EAM potential for Fe (FCC structure) also, I want generate for Fe-O. Can anyone help me on that things?
03 April 2018 5,930 0 View
03 April 2018 4,340 2 View
Hi Everyone I want to do MD simulation for radiation damage in FCC iron structure. I have found EAM potential for BCC iron structure. Do you think, I can use same file for my system just...
03 April 2018 7,197 4 View
I want to do MD simulation for radiation damage by Si in iron core Iron oxide (Fe-Fe3O4). I want to know, which potential would be good for this system. Do you think EAM force field or ReaxFF...
02 March 2018 2,726 0 View
02 March 2018 1,164 2 View
Hi everyone I have attached two image. one is before simulation and another is during simulation. Can anyone tell me why my oxygen particle is not contributing on the simulation? #...
02 March 2018 4,603 2 View
Hi I want to do MD simulation for Iron_core_iron_oxide. Basically I will see the radiation damage for this iron core oxide shell. I am new in material MD simulation. I have some basic idea for MD...
02 March 2018 1,614 3 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