There are 80 residues in your selected group
dssp cmd='/usr/bin/dssp -i ddWL6jqm 2>/dev/null'
Reading frame 0 time 0.000
Back Off! I just backed up ddWL6jqm to ./#ddWL6jqm.1#
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
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Hello everyone, This soudns like a strange question, but I created five XTC files using five different versions of GROMACS some years ago. All other files are missing, and I want to repeat the...
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I am conducting free radical polymerization using Kraft lignin and MMA, with DMSO serving as the solvent and there is also an initiator. Following the reaction, I obtain a solution, but I am...
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This question seeks to address the growing concern of cloned academic journals, which are fraudulent duplicates of legitimate publications. It aims to guide researchers, scholars, and academics on...
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This research question explores the complex dynamics of interactions between the oral microbiome and the host immune system, particularly in the development and treatment response of periodontal...
09 July 2024 7,922 1 View
Please provide guidance for publishing in research gate
09 July 2024 8,312 2 View
Dear Colleagues and academy, I am conducting an action research study to understand the impact of phonological awareness activities using Quizlet and Boom on the reading comprehension skills of...
02 July 2024 8,480 0 View
I need to apply an external electric field to 4-hydroxybenzoic acid to compare the molecule's reactivity descriptors. Could you guide me on how to apply the electric field using Gaussian and...
01 July 2024 4,192 3 View
Respected researcher, I want to know that is there any way or one can help in generating a 2D/3D image using the energy count spectrum of from backscatter methods. How can I design such an...
29 June 2024 10,023 1 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...
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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
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...
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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
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After World War, we have seen the formation of the United Nations. The sovereign body for peacekeeping but with regards to the Russia-Ukraine war it is visible that the UN seems to be ineffective...
18 July 2024 4,674 4 View
I have been using Gromacs 2021.7. I wanted to simulate two small molecules in water. But, while generating the ions.tpr, I am getting the following error. The topol.top and .itp files for each...
17 July 2024 9,897 4 View
i am using the trjconv command in gromacs gmx_mpi -debug trjconv -s md.gro -f md.xtc -o utr.xtc -fit rot+trans and after few steps i got the error gmx_mpi': corrupted size vs. prev_size:...
17 July 2024 6,216 1 View
Dear Gromacs users, I would like to simulate a zeolite-water system. In different literature, it is suggested to consider a rigid framework of zeolite to decrease the computational cost. I would...
15 July 2024 4,590 1 View