The guide in org is over me. An easier way to install it on my computer will be better for me. Thanks.
Hello all, I have a report as following, but I do not have any clear clue about what I have to do. If I change some default values for -dd/-dds/..., what I should expect and what I should be...
08 September 2017 2,472 1 View
The computer should have enough memory, but it failed. This error appeared when I tried to do a NVT simulation. The simulation box is 768.00000 768.00000 768.00000 [nm**3], in which there are 100...
03 April 2017 8,075 7 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
Difficulty with permittivitt and Magnetic Permeability Calculations Hello everyone, I have all the parameters related to the calculations of the permittivitty and magnetic permeability...
30 July 2024 5,206 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
Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...
28 July 2024 6,553 1 View
If I want to calculate molecular dynamics (Gromacs), do I first need to optimize the geometry of the molecule? For example, I first draw the molecule in Avogadro, and then what? I guess I can't...
28 July 2024 673 3 View
all math can be traversed by code? all math can be translate to code?
26 July 2024 9,530 0 View
Dear users, I would like to simulate a zeolite structure in gromacs. I got the .cif file from IZA expanded in one direction in Materials Studio and exported a .pdb file. However, when I want to...
24 July 2024 367 4 View
What is human-computer interaction (HCI)?
22 July 2024 10,056 2 View
Hello, I am looking out for Scopus Indexed Journals in Computer Science with short review time and short time to publish after acceptance (with / without APC). Please mention the journals that you...
19 July 2024 4,250 2 View
I have tried sharing, but it only provide a list of persons that does not include me. When I click on the download button, it does not seem to download it to my computer. Thank you
19 July 2024 1,814 3 View