I have met similar problem before. The distance calculated by g_dist is
different from that calculated by grommp, especially when the actual
distance between the two groups is very small. As the actual distance
becomes larger, the difference of the distance from the two commands becomes
On Fri, Aug 31, 2012 at 1:45 PM, Steinbrecher, Thomas (IPC)
thomas.steinbrec...@kit.edu wrote:
However, when I make the following two changes in my input file:
pull_start = no
pull_init1 = 1.95
which should (?) amount to an equivalent setup, a very different trajectory
results in
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