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20:49:06
Selwyn
I installed clasp without a hitch on my new machine running ubuntu
20:50:14
drmeister
Excellent! Thank you for that update.
21:02:01
drmeister
Shiho - what is the correction factor we apply to charges when we generate them for topology files?
21:02:09
drmeister
It's 18.something-something-something - right?
21:02:48
drmeister
Found it - I shouldn't have bothered you with it.
21:03:01
drmeister
https://github.com/drmeister/cando/blob/dev/src/lisp/leap/topology.lisp#L889
21:03:28
drmeister
Old fortran crap (sigh)
21:04:36
drmeister
I'm trying to cancel out the small errors that accumulate in the AM1-BCC charge calculation.
21:04:50
drmeister
"Trying " means I'm eliminating...
21:05:54
drmeister
https://www.irccloud.com/pastebin/AfCJVZh1/
21:06:32
drmeister
The error starts at -0.0009999999999 and after the correction it's 0.00000000000000013877
21:06:38
drmeister
That's close enough for government work.
21:08:06
drmeister
I'm countering this ancient Fortran crap with ancient Lisp wonders.
21:17:47
drmeister
Whoops - I just found a huge bug in the code - ignore my previous calculated free energy values.
21:17:54
drmeister
Fixing and rerunning everything.
4:04:10
beach
Good morning everyone!