[gmx-users] Non-periodic COM Pulling

Daniel Kozuch dkozuch at princeton.edu
Wed Jul 12 21:11:30 CEST 2017


Is it possible to do non-periodic COM pulling using the distance function
in GMX 5.14 (i.e. where the distance between the two groups is calculated
ignoring pbc)?

In the tutorials/online the solution seems to be to simply use a box twice
the size of the largest pulling distance, but that would be very
computationally expensive for me.


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