From: David Rogers (wantye_at_gmail.com)
Date: Thu Jun 30 2011 - 10:28:33 CDT
NAMD Gurus,
Is is possible to access the content of the variables calculated by
colvars inside namd's input file? Specifically, I'd like to do
something like the following:
------- vars.conf -------
colvarsTrajFrequency 100
colvarsTrajAppend off
analysis off
colvar {
name BVpsi
outputSystemForce yes
dihedral {
group1 { atomNameResidueRange CA 76
pdfSegID B }
group2 { atomNameResidueRange C 76
pdfSegID B }
group3 { atomNameResidueRange N 77
pdfSegID B }
group4 { atomNameResidueRange CA 77
pdfSegID B }
}
}
------- run.namd -------
..
colvars on
colvarsConfig vars.conf
run 100
if { [ expr $colvars(BVpsi) > 50.0 && $colvars(BVpsi) < 100.0 ] } {
# set a temperature, change a parameter, etc.
}
run 100
-------
It would also be great to have an API for changing colvar parameters
(such as harmonic force constants, atom id-s of atoms in groups, etc.)
during run-time, but this is likely to be much harder to implement
than copying a number into a tcl variable. If the latter hasn't been
done, is there a simple solution to modify the source to create and
update a tcl variable in this way--e.g. the same way callback is
implemented:
# NAMD_2.7 callback labels (4/12/11)
#TS BOND ANGLE DIHED CROSS IMPRP ELECT VDW BOUNDARY MISC POTENTIAL
KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME CELL_A CELL_B CELL_C
CELL_O PERIODIC
proc save_callback {labels values} {
global saved_labels saved_values
set saved_labels $labels
set saved_values $values
}
callback save_callback
Thanks in advance,
~ David Rogers
Postdoc, Sandia National Labs
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