[gmx-users] Pull code with runtype start
dtmirij
dtmirij at sandia.gov
Fri Oct 19 23:36:59 CEST 2007
Hello everyone,
I just want to clarify if the runtype "start" option works in gromacs-3.3.1.
I didn't see anything in the mailings list suggesting that it doesn't.
If I have
runtype = start
in my pull.ppa file then gromacs gives me an error:
______________________________________________________________________
ERROR: invalid enum 'start' for variable runtype, using 'afm'
Next time use one of: 'afm' 'constraint' 'umbrella'
ERROR: invalid enum 'start' for variable runtype, using 'afm'
Next time use one of: 'afm' 'constraint' 'umbrella'
ERROR: invalid enum 'start' for variable runtype, using 'afm'
Next time use one of: 'afm'ERROR: invalid enum 'start' for variable runtype,
using 'afm'
Next time use one of: 'constraint' 'afm' 'umbrella'
'constraint'ERROR: invalid enum 'start' for variable runtype, using 'afm'
'umbrella'Next time use one of:
'afm' 'constraint'ERROR: invalid enum 'start' for variable runtype, using
'afm'
Next time use one of: 'afm' 'constraint' 'umbrella' 'umbrella'
______________________________________________________________________
It seems that only the 'afm' 'constraint' and 'umbrella' options are
available.
I would like to clarify if this is the case in gromacs-3.3.1 or if I am
doing something wrong. I need to create a set of starting configurations
for umbrella sampling and wanted to use the 'start' option for this. I
suppose if the 'start' doesn't work I can use the 'afm' option.
Here is my pull.ppa file:
______________________________________________________________________
verbose = yes
runtype = start
group_1 = ves
reference_group = slab
reftype = com
reflag = 1
direction = 0.0 0.0 1.0
r0_group1 = 0.0 0.0 13.01
reverse = to_reference
tolerance = 0.000001
translation_rate = 0.0001
transstep = 0.1
______________________________________________________________________
Thank you.
-Dina Mirijanian
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