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 7,859 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
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
I need to do some experiment with it in liquid form.
07 August 2024 613 3 View
why don't d-orbitals split themselves because of themselves without the presence of ligands? Electrons are indistinguishable. Why wouldn't it be more correct that protons from a ligand split the...
03 August 2024 3,589 3 View
I'm guessing it's because the ligand experiences too much electron repulsion or proton repulsion from the chromium to insert them close to the 3d-orbitals which are close to the metal nucleus. Is...
03 August 2024 1,370 1 View
I work on MCF7 cell cell for anticaner purpose and I wa to do drug preperation the drug ( secondary metabolites extracted from Aspergillus) My question which solvent is better with these secodary...
03 August 2024 4,725 2 View
Because I have realized that the world tends more and more to do open and free science and there is a trend more and more to choose free databases, free tools and open access platforms.
01 August 2024 10,046 1 View
Hello everyone, I need to dissolve stigmasterol for an animal experiment, but it hasn't dissolved in either DMSO or vegetable oil. Can anyone recommend the best solvent for stigmasterol?
01 August 2024 7,504 2 View
Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer
30 July 2024 3,354 1 View
Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar
29 July 2024 3,084 8 View
Good day, I am a student trying to work on Autodock for a project regarding Ligand-DNA interaction so i am quite new to molecular docking. i have followed tutorials and did all the steps...
28 July 2024 2,136 4 View