Hi all,
Is it possible to exclude 1-5 interactions (two atoms separated by 4 bonds) from contribution to the total non-bonded energy?
Question related to MS 7. I need something like "COU(VDW)_EXCLUDE_1-4 F/T" but for 1-5.
I know a dummy way of dealing this (and I've done it). I wrote a python script to find all 1-5 pairs and create new massless units into structure. Force field types were then assigned as I wish and simply turning on and off vdW and COL between those I achieve what I need. However, this can only be applied (so far) for a rigid structures. Inevitably this leads to increases of number of sites within structure...
So, my question is whether there is(are) another way(s) (let say a smart way) to deal this issue?
Best,
bojan
Is it possible to exclude 1-5 interactions (two atoms separated by 4 bonds) from contribution to the total non-bonded energy?
Question related to MS 7. I need something like "COU(VDW)_EXCLUDE_1-4 F/T" but for 1-5.
I know a dummy way of dealing this (and I've done it). I wrote a python script to find all 1-5 pairs and create new massless units into structure. Force field types were then assigned as I wish and simply turning on and off vdW and COL between those I achieve what I need. However, this can only be applied (so far) for a rigid structures. Inevitably this leads to increases of number of sites within structure...
So, my question is whether there is(are) another way(s) (let say a smart way) to deal this issue?
Best,
bojan
