Hi everybody,
I'm using this leap input:
source leaprc.constph
loadAmberPrep ret.prepin
loadAmberParams frcmod2.cro
loadAmberParams frcmod1.cro
prot = loadPDB initial.pdb
saveAmberParm prot prot.parm7 prot.rst7
quit
on a pdb file that contains these lines:
HETATM 3620 OW HOH A 221 34.044 38.871 15.205
1.00-30.75 O
HETATM 3621 HW1 HOH A 221 34.935 39.223 15.493 1.00
0.00 H
HETATM 3622 HW2 HOH A 221 33.321 39.338 15.714 1.00
0.00 H
But the result is:
FATAL: Atom .R<WAT 221>.A<OW 4> does not have a type.
FATAL: Atom .R<WAT 221>.A<HW1 5> does not have a type.
FATAL: Atom .R<WAT 221>.A<HW2 6> does not have a type.
Failed to generate parameters
Parameter file was not saved.
Quit
Now..I guess that thire must be a pretty stupid mistake, but I don't know
where. Can you help me?
Elisa
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Received on Fri Feb 26 2016 - 07:30:03 PST
