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From: Simon Dürr (simon.duerr_at_uni-konstanz.de)
Date: Fri Sep 11 2015 - 12:25:46 CDT
I'm performing ILS calculations and have a question concerning clash
I'm using oxygen as probe and it seems that the value of the clash
exclusion distance is set randomly. But I don't know why.
I have observed 1.235A, 0A or even -0.607A by changing the grid size +-2A.
I did look in the source code but I could not find how this value is calculated.
Especially the last value makes no sense for a distance.
Part from the log:
> Info) Aligning all frames to the first one.
> Info) Number of atom types: 19
> Info) Probe with 2 atoms:
> Info) atom 0: epsilon = -0.12, rmin/2 = 1.7, charge = 0.000
> Info) atom 1: epsilon = -0.12, rmin/2 = 1.7, charge = 0.000
> Info) Probe symmetry: none
> Info) Exploiting C2 rotary symmetry for probe orientations
> Info) Probe orientations: 10
> Info) Rotamers per orientation: 1
> Info) Conformers generated: 10
> Info) Clash exclusion distance: 0.000 Angstrom
> Processing frames 0-2000, 2001 frames in total...
Has anyone an idea how this value is calculated and can point me into
the right direction?