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 7,743 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 after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...
03 March 2021 6,193 1 View
Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...
03 March 2021 961 3 View
Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...
28 February 2021 7,882 2 View
When you use RIA, with a control the unknown sample with antibodies, you bare in mind the binding sites of the antibodies. However you still need to measure labelled antigen (radioactive) and not...
28 February 2021 2,133 3 View
I have run a MD simulation of a ligand-protein complex in GROMACS using CHARMM forcefield. Reviewer has asked me to calculate Ligand-activesite distance and binding free energy of ligand with...
27 February 2021 4,703 1 View
Dear All, We are using Autodesk cfd to calculate the air flow in a single sided naturally ventilated room, where air flow depends only on buoyancy due to temperature difference between inside and...
25 February 2021 9,602 4 View
Hi everyone How to model Supercritical water gasification (SCWG) process in Homer software?
25 February 2021 4,075 1 View
I'm a chemistry student and I'm researching the kinetic degradation of mixed plastic waste. I'm having trouble calculating the activation energy by the coats & Redfern method. The data that...
24 February 2021 974 1 View
Hi every one Is it possible to define biogas as a fuel in the reformer process(scwg) in Homer software? Biogas fuel is not available in the options thanks
23 February 2021 6,518 3 View
It is commonly accepted that General Relativity has its own 'bare' cosmological constant that contributes together with the cosmological constant resulting from vacuum energy density for an...
23 February 2021 5,448 8 View