env


SYNOPSIS

env  variable=<value>

DESCRIPTION

The env keyword is used to assign/change the value of certain internal variables relevant to Open3DQSAR. Currently, the following variables may be affected by the env keyword:


There is an additional environment variable, O3_SAVE_RAM, which may be set to  <YES | NO>  only before starting Open3DQSAR. This variable impacts on the way Open3DQSAR manages available physical RAM. As a default, O3_SAVE_RAM=NO, which means that all MIFs are stored into physical RAM for maximum performance. However, when dealing with large grids and several fields, if your RAM availability is limited (< 1 GB), it may be necessary to store MIFs on page files on the hard disk, which reduces computational speed but is way less demanding in terms of memory requirements.

EXAMPLES

# the following command sets the nice value to 10 (Linux, Solaris, FreeBSD, Mac OS X)
env  nice=10

# the following command sets the nice value to NORMAL (Windows)
env  nice=NORMAL

# the following command sets the PyMOL path on Windows
env  pymol="C:\Program Files\PyMOL\pymol.bat"

# the following command sets the FIREFLY path on Linux
env  qm_engine=/software/firefly_71g_linux_mpich_p4/firefly

# the following invokes Open3DQSAR after setting the O3_RANDOM_SEED environment variable (csh):
ptosco@dLinux ~$ setenv  O3_RANDOM_SEED  674567364
ptosco@dLinux ~$ open3dqsar  -i input_script.inp  -o output_script.out

# the following invokes Open3DQSAR after setting the O3_SAVE_RAM environment variable to YES (bash):
ptosco@dLinux ~$ export  O3_SAVE_RAM=YES
ptosco@dLinux ~$ open3dqsar  -i input_script.inp  -o output_script.out

# the following invokes Open3DQSAR after setting the O3_RANDOM_SEED environment variable (Windows CMD):
C:\Users\ptosco> set  O3_RANDOM_SEED=674567364
C:\Users\ptosco> open3dqsar  -i input_script.inp  -o output_script.out

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Last update:
May 31. 2015 20:39:42

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