Re: [gmx-users] Some tips for decreasing CPU time for mdrun -rerun

2012-09-20 Thread Mark Abraham
On 20/09/2012 7:26 PM, Wu Chaofu wrote: Dear gmxers, I have generated MD simulation trajectory using gmx, and now I want to recalculate the energies and forces for the older trajectory by excluding interactions between two defined groups. Therefore, the older trajectory is used as one input optio

[gmx-users] Some tips for decreasing CPU time for mdrun -rerun

2012-09-20 Thread Wu Chaofu
Dear gmxers, I have generated MD simulation trajectory using gmx, and now I want to recalculate the energies and forces for the older trajectory by excluding interactions between two defined groups. Therefore, the older trajectory is used as one input option for mdrun through -rerun. In my opinions