No velocity inversion at lower boundary with AXD module
cm14sjm
09/24/20 12:41 PM
Hi
I've been doing some production runs using the AXD module in charmm which have been running for some time without crashing with errors etc. But when I've gone to look at the progress of the runs through the axd files I have large sections where the trajectory hasn't been inverted when it hits the lower boundary and so it keeps going back on itself rather than being forced to carry on until the end boundary I've set.
An example is found at the bottom of the attached and file where the trajectory has gone from around 48 to 45A when there should be boundaries every 0.5A and so it should be confined by the boundary at 48A. I've attached the corresponding input file with the AXD command in too.
Thank you
