From: Thomas Brian (thomasbrianxlii_at_gmail.com)
Date: Wed Jun 20 2012 - 23:17:11 CDT
In the NAMD output file it gives info about the lookup table r^2 spacing.
But, I don't think this is the spacing between values in the lookup table,
as it seemed at first. In fact, I don't think the lookup spacing is equal
through the range. At least I know it does not scale linearly with the
cutoff value. I tried looking at the source code in
ComputeNonbondedUtil.C but I have not been able to figure it out. I also
tried to see what kind of interpolation is done (if any), but I don't know
where in the source code this would be. Is there any way someone could
give some pointers on the basic geometry of the lookup table?
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:21:42 CST