grompp-fnvt.mdp-ptopol_spce.top-cnpt.gro-onvt.tpr mdrun-v -deffnmnvt 第九步:分析数据。我们需要计算CO2的扩散系数。首先,我们需要将周期性边界条件进行unfolding,因为粒子很有可能会跑到盒子外面去,所以运行路程需要累加。 指令为:trjconv-snvt.tpr-fnvt.xtc-onvt_noPBC.xtc-pbcmol-ur compact 其次,做...
nsteps=10000000000; this accounts in this case for a total run time of 10 microseconds). When I run "grompp" I see in the preprocessing output that apparently the correct number of steps has been read. However once the parallel simulation has started running using the tpr file produced in ...
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