Dear all
Ever since updating to AT17, Leap is experiencing troubles with generating
my parameter files. The error that is being produced states:
> saveAmberParm foo TTT.prmtop TTT.inpcrd
Checking Unit.
WARNING: The unperturbed charge of the unit: -2.000000 is not zero.
-- ignoring the warning.
Building topology.
Building atom parameters.
For atom: .R<DT5 1>.A<HO5' 1> Could not find vdW (or other) parameters for
type: HO
...
This error is reproduced for each atom type. My input file is a script (I
reduced it to a minimum which reproduces the error):
#!/bin/sh
cat << eof > leap.in
logfile leap.new.out
source leaprc.DNA.OL15
foo = sequence {DT5 DT DT3}
savePdb foo TTT.pdb
saveAmberParm foo TTT.prmtop TTT.inpcrd
quit
eof
tleap -f leap.in
Additionally, I can add that I can't find any failed test with respect to
Leap. I have no idea what is going on, since the parm10.dat and
frcmod.DNA.OL15 are being loaded in Leap (added log-file).
Hope you can help me
Kind regards
Charles-Alexandre Mattelaer
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Received on Wed May 03 2017 - 11:00:03 PDT
