Justin A. Lemkul, Ph.D. Virginia Tech Department of Biochemistry This example will guide a new user through the process of setting up a simulation system containing a protein (lysozyme) in a box of water, with ions. Each step will contain an explanation of input and output, using typical...
I am trying to complete the lysozyme in water tutorial in gromacs 4.6.1 and i am getting this error in the energy minimization step I was able to complete the entire tutorial on another computer ( my personal laptop) . ( I was getting the same error while doing energy minimization on ano...
>>> I am trying to complete the lysozyme in water tutorial in gromacs 4.6.1 >>> and >>> i am getting this error in the energy minimization step >>> I was able to complete the entire tutorial on another computer ( my >>> personal laptop) . ( I was getting the same error while ...
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Lysozyme in water Tutorial目的:分析Lysozyme 在水中的状态 模拟方法:分子动力学(Molecular Dynamics,MD) 模拟过程: 下载PDB文件并生成拓扑 构建模拟空间并溶剂化 加入离子 能量最小化 系综平衡(NVT,NPT) MD模拟 分析 1.下载PDB文件并生成拓扑: 1.1下载PDB文件...
Tutorial目的:分析Lysozyme 在水中的状态模拟方法:分子动力学(Molecular Dynamics,MD)模拟过程:下载PDB文件并生成拓扑构建模拟空间并溶剂化加入离子能量最小化系综平衡(NVT,NPT)MD模拟分析1.下载PDB文件…