Hello,
I know that AMBER supports extra point charges out of atomic centers. However, the current implementation does not support more than two extra points per atom, and I need more (at least six).
I looked at the extra_ps.F90 code and tried to make a few hacks, but ended up with the segmentation faults.
Concerns I have so far:
1. Easy one: in define_frames subroutine I just added an if statement for a number of points I want to have
2. Also easy one: One of the 2d arrays that is involved in the stuff with extra points is hardcoded to store only two elements per one of the dimensions (e.g. epframe) because normally you have just two extra points. Others arrays can store up to five elements, e.g. enghbrs, epbtyp.
3. Not easy: when I increase the size of the arrays throughout the code in extra_ps.F90, I can compile successfully but get segmentation fault during the execution.
I feel that there could be other things that I didn’t take into account, but does anyone know if I can increase the number of extra points to an arbitrary number with the current implementation?
I am not familiar with the overall AMBER code, so I am not sure if it is at all possible for a non-developer to make this change…
Thanks,
Maxim
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Received on Mon Feb 29 2016 - 09:30:03 PST
