[AMBER] leap: adding a residue to a unit

From: Hannes Loeffler <Hannes.Loeffler.stfc.ac.uk>
Date: Thu, 7 May 2015 10:24:41 +0100


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
# 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.


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Received on Thu May 07 2015 - 02:30:03 PDT
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