Hi,
I am trying to figure out why the following doesn't work:
source leaprc.ff14SB
source leaprc.gaff
loadAmberParams frcmod.ionsjc_tip3p
# define the BNZ unit
loadoff benz.lib
# create unit l containing one BNZ residue
l = loadpdb bnz.pdb
X = createUnit X
bnz = copy l.BNZ
add X bnz
#or:
# add X l.BNZ
The add results either in a segfault when run with tleap -f or,
interactively, I get an error message:
add: The object bnz is already contained within
There should be a string following the "within" according to the code.
I guess I am just being naive about what I can do with leap.
Thanks,
Hannes.
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Received on Thu May 07 2015 - 02:30:03 PDT
