Hi.
I am trying to generate structures for umbrella sampling pulling a bond
with the SMD tools available in Sander (AT17, Amber16). I tried pulling
with two difference force constants defined by "harm=100" and "harm=200". I
obtained different results for the final structures and work profiles.
Besides that, I don't understand very well the meaning of the path_mode
variable. In my simulation I just provide the initial and final points of
the DISTANCE CV (just 2 points) and set it to 'LINES'. Should I expect a
different behavior if set it to 'SPLINE'?
Regards
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Received on Fri Feb 02 2018 - 07:00:02 PST
