gmxdensmap- 计算二维的平面或轴径向密度映射图 gmxdensorder- 计算表面涨落 gmxh2order- 计算水分子的取向 gmxhydorder- 计算给定原子周围的四面体参数 gmxorder- 计算碳末端每个原子的序参量 gmxpotential- 计算盒子内的静电势 3.4 协方差分析 gmxanaeig- 分析简正模式 gmxcovar- 计算并对角化协方差矩阵 gmxmake_...
Z输出文件一模一样没有任何区别呢？（考察X方向加静电场时，水分子偶极矩夹角），命令是gmx h2order ...
I'm trying to perform a MD of a mixture of solvent (in my case glycerol+water). In order to do that i first obtained the parameters of glycerol on CHARMM on here -> par_all36_carb.prm. To use this parameters on gromacs i used the psf2topol.py script ->https://github.com/resal...
maybe because there is something strange starting from atom number 4. I tried to change the order of the atoms etc, but the error always comes on the same spot. If I change the nr. 4 to 5, then I get the same error, but with 5. If I change a number from before, like 2 to 1...
gmxh2order- 计算水分子的取向 gmxhydorder- 计算给定原子周围的四面体参数 gmxorder- 计算碳末端每个原子的序参量 gmxpotential- 计算盒子内的静电势 3.4 协方差分析 gmxanaeig- 分析简正模式 gmxcovar- 计算并对角化协方差矩阵 gmxmake_edi- 生成主成分动力学抽样的输入文件 ...