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Questions related from Roja Rahmani
Hi, I have functionalized Mn-cdS nanotube by amino acid,... . New O-S bond, Mn-O bond,... formed. Now i want to do MD simulation for this functionalized nanotube. (I use AMBER99SB ff) How should...
27 September 2018 2,648 5 View
Hi, I want to calculate the 1- angle between slab surface plane and water molecule plane 2- angle between OH vector of water and slab plane. How should i define OH vector, HOH plane and surface...
13 September 2018 2,209 0 View
Hi, Thre are some articles which use (reflecting)walls(for example carbon walls) in simulation of nanosheet and nanotubes. But i didn't understand the main purpose of using walls in simulation;...
25 May 2018 5,836 6 View
Hi, How can i get this analysis in GROMACS? I couldn't get a good result. is it be because of the position restraint that i applied to amino acid? Regards
11 May 2018 9,196 2 View
Is it possible to study the interaction of bio molecules with DEFECTIVE nano tubes with MD simulation by using GROMACS ? does is make a sense? any DFT or quantum calculation should be used or just...
13 March 2018 9,030 5 View