Hello there,
I've been running some antechamber tasks and I used to use ff99SB or
ff99bsc0 in the tleap step (i.e. antechamber -> parmcheck -> tleap)
However, when running with ff10, I noticed that C -N -CT-C was getting zero
everywhere. Looking carefully at amber11/dat/leap/parm/parm10.dat I could
see that CX is mirroring CT almost everywhere, for example:
X -CT-N3-X 9 1.40 0.0 3. JCC,7,(1986),230
X -CX-N3-X 9 1.40 0.0 3. JCC,7,(1986),230
(was X -CT-N3-X )
But for
C -N -CX-C 1 0.00 0.0 -4. four amplitudes
and
C -N -CX-C 1 0.42 0.0 -3. phases for phi
C -N -CX-C 1 0.27 0.0 -2.
C -N -CX-C 1 0.00 0.0 1.
N -CX-C -N 1 0.00 0.0 -4. four amplitudes
and
N -CX-C -N 1 0.55 180.0 -3. phases for psi
N -CX-C -N 1 1.58 180.0 -2.
N -CX-C -N 1 0.45 180.0 1.
I don't see entries C -N -CT-C. Sounds like something is missing, isn't it?
Cheers,
Alan
--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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Received on Fri Sep 24 2010 - 08:00:14 PDT
