> So, my understanding was wrong, (although I still sort of
> agree with Tom's
> comments on halogens.) This means that the "rule" is that a
> specific one-fold
> term will replace a wild-card three-fold term. This is
> "good" in the sense
> that it is what LEaP does under most circumstances, so we do
> not need to think
> about undo-ing (or redo-ing) a big body of work.
But this seems to be the opposite to how Leap deals with frcmod files.
E.g.
in parm99.dat there is:
X-C -CT-X 6 0.00 0.0 2.
Which for NMA should appear 6 times for 3 x HC-CT-C-O and 3 x HC-CT-C-N
although leap only actually writes 5 of these to the prmtop file 2 x
HC-CT-C-O and 3 x HC-CT-C-N. This is worrying as I doubt it is restricted
to
just something simple like NMA. It doesn't matter here as the value is
zero
but even so, something is wrong.
Now, if I create an frcmod file with
DIHE
HC-CT-C-O 1 2.5 180.0 3.
If my understanding is correct the 2 fold wild card term above should be
discarded for the 3 x HC-CT-C-O dihedrals but kept for the HC-CT-C-N term.
However, Leap still writes all 5 (should be 6) terms to the prmtop file as
well as writing my explicit term. So, is this not backwards to how it
deals
with the actual parmxx.dat files???
All the best
Ross
/\
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|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
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Received on Wed Apr 05 2006 - 23:49:55 PDT
