Hello everyone,
I am using tLeap to add hydrogens to heavy atom trajectories of MD simulations
and large decoy sets. However i have noticed a very fast increase of memory
usage of tleap when loading and saving alot of pdb files:
the script for tleap looks like the following:
source leaprc.ff03.r1
pdb = loadPdb file1.pdb
savePdb pdb file1.pdb
pdb = loadPdb file2.pdb
savePdb pdb file2.pdb
pdb = loadPdb file3.pdb
savePdb pdb file3.pdb
...
The memory usage increases to 1 GB in about a minute or two and goes even
further. Is this really a memory leak? Or is leap writing to some hidden
variables that are not apparent from the input script and just need to be
cleaned from time to time? If so, how do i do this?
Regards
Martin
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Received on Wed Sep 29 2010 - 07:00:03 PDT
