[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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