在上面提到的使用gromacs程序包中tpbconv命令制作新的tpr文件中，最后提到新制作的.tpr文件只能使用跟原来.tpr文件一样多的CPU数目。还抱怨说这是tpbconv一个不足的地方。使用grompp可以制作一个新的.tpr文件，从上一步模拟的轨迹文件中提取速度，并从上一步能量文件中提取能量，也可以无缝的链接重启模拟计算。
要做到从上一步的最后的一个系统状态开始新的模拟计算。首先要在.mdp文件中把“ gen_vel ”参数定义为" no "，这样做是为了告诉grompp不要重新为系统中的原子指定随机速度。指定新模拟开始的时间，即修改" tinit "参数。然后可以使用一下命令制作一个从上一步模拟文件中提取速度和能量的.tpr文件：
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grompp -f [.mdp文件] -c [上一步模拟最后的系统坐标文件] -p [拓扑文件] -t [上一步的trr轨迹文件] -e [上一步能量文件] -time [坐标文件对应的模拟时间] -o [输出tpr文件] -np [CPU数目]
----------------------------------
提取上一步模拟系统的速度时使用trr文件，是因为xtc为单精度，没有trr文件精确。" -time "参数告诉grompp在上一步模拟文件中提取该时间的能量和速度，所以该时间要和系统的坐标文件相一致。
看起来好像要比tpbconv命令复杂一点，但是可以改变CPU数目，还算十分灵活。Gromacs是灵活的人的MD工具。^_^
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