I am calculating average binding energy for protein-protein complex using g_mmpbsa.
I have used 0ns to 10ns and 10ns to 20ns and 500frames. I have got different average binding energy for both case. and the different is really significant.
Sir, My area is graph Theory .
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 7,859 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 1,750 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 6,847 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 6,052 0 View
I am trying to follow one journal where potential is complicated to me. I have written my way. Still, it needs several improvements. Can anyone help me with it? Any kind of suggestion would be...
03 April 2018 4,457 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 7,313 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 2,840 0 View
Dear Lammps users, I am trying to simulate radiation damage on Fe_Fe3O4 structure. I am getiing error which is shown below. ERROR on proc 0: Neighbor list overflow, boost neigh_modify one...
02 March 2018 1,860 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 4,730 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 1,745 3 View
How to develop investments in renewable energy sources?
08 August 2024 5,112 3 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Hello. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...
30 July 2024 9,824 2 View
I am looking to predict some production for future onshore wind energy production in Portugal, is there any database with info of performances of the existing wind farms in the country? something...
28 July 2024 1,750 1 View
I have different polymer solutions and I hypothesize that water molecules are retained based on the water-polymer interactions, so the amount of free water is less to intercat with drug tablet....
28 July 2024 9,545 6 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
The aim of the research here is to prevent the propagation of the crack in the fabricated elastic medium with useful applications.
25 July 2024 9,976 3 View
I am an undergraduate mechanical engineering student seeking suggestions on topics related to either thermodynamics, fluid mechanics, heat transfer or renewable energy for my final year project....
24 July 2024 4,058 5 View
Is it feasible to employ an artificial sun in the experimental investigation of concentrated solar energy systems, specifically linear Fresnel systems? If the answer is affirmative, what type of...
22 July 2024 9,710 6 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View