During the nvt it was okay. After the NVT equilibration, short NPT equilibration was performed. During this equilibration, free space generated inside box.
Please tell me some possible reasons?
Dear GMX experts, A simulation system consists of several peptide chains, and I would like to compare contacts of hydrophobic and electrostatic interaction. How can I estimate hydrophobic...
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Dear Experts, I generated LIG.str file using CGenFF for a specific molecule. I would like to use GROMACS package. I tried to convert LIG.str file to LIG.itp file. I tried as following command...
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Hello, I am very new user of Gaussian. I started the optimization of the connected two amino acids. Calculation was finished, and I would like to get the optimized structure. How can I know...
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Hello, I want to represent some protein structures with vectors? Thank you, Mijiddorj
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Hello, I have got following error during MMPBSA.py calculation for PBSA MD simulation. How to fix it? ******************************************************************** Beginning GB calculations...
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I tried four trials of the same Copper Phosphides sample in Alkaline medium ( 0.5M KOH) with Hg/HgO reference electrode and Pt as counter electrode. I used 0.001 V/s scan rate for first three...
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Hello experts, Does anyone know any free software about retention index prediction ?
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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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I have an antibody binding generic protein and I need to compare its activity in a free and immobolized form. I understand that there are a number of methods to determine Kd value of a free...
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for eg. transition shock scale
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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.
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All plants are green but some of these plants becomes yellow. I did not found any reason. Please help me to find out the real problem.
01 August 2024 589 4 View