[gmx-users] Pull error message

2011-12-13 Thread eva . pluharova
Hi, I am running MD simulation in approximately 1.25x1.25x1.25 nm box containing 64 waters and one LiF ion pair in NpT ensemble using gromacs 4.5.5 version. I am constraining the distance between ions using pull code and printing out force: ; COM PULLING pull = constraint pull

[gmx-users] Pull Error message

2011-03-15 Thread Jonathan KHAO
Hi, I'm running MD on a 30x30x7,5nm system in which I pull two proteins away from each other. I have successfully pulled them apart to 9.4nm. But when I now use a pull_init1 = 9.59 pull_start = no pull_rate1 = 0 pull_dim = Y Y Y At one point, I get the following error message