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[求助]
在GROMACS中进行全原子能量最小化时出现以下报错 已有1人参与
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求助各位大神 在GROMACS中进行全原子能量最小化时出现以下报错： Steepest Descents converged to machine precision in 4199 steps, but did not reach the requested Fmax < 100. Potential Energy = -9.4004800e+05 Maximum force = 2.1808842e+04 on atom 3011 Norm of force = 1.4891165e+02 尝试了最速下降法和共轭梯度法结果都是一样的，并且在进行mdrun前就出现以下提示： IMPORTANT: This should not happen in a stable simulation, so there is probably something wrong with your system. Only change the table-extension distance in the mdp file if you are really sure that is the reason.  |
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