From: Branko (bdrakuli_at_chem.bg.ac.rs)
Date: Tue Aug 14 2012 - 12:04:57 CDT
Hi,
I try to merge two ABF outputs (grad and count), obtained by consequent
runs by using inputPrefix, but NAMD stoped with the message at the end
of the out file:
'Error: keyword "inputprefix" is not supported, or not recognized in
this context.'
I initialized third run, as the continuation of the previous two
sequential runs, and this calculation should last only 10 steps, just to
merge grad and count file of colvars (i.e. ABF). There is no other
errors in input files or configuration. Colvars input is given below,
any advice is appreciated
Branko
colvarsTrajFrequency 100
colvarsRestartFrequency 10000
analysis on
inputPrefix 24diiPr-dmso-sech-md3 #-this is prefix from run I
(from # not included in original input)
24diiPr-dmso-sech-md5 #-this is prefix from
run II (from # not included in original input)
colvar {
name d
lowerBoundary 2.80
upperBoundary 10.20
width 0.01
distance {
group1 {
atomnumbers 1 3 5
}
group2 {
atomnumbers 16 17 18
}
}
}
colvar {
name gyration
lowerBoundary 2.80
upperBoundary 4.90
width 0.01
gyration {
atoms {
atomNumbers 7 8 9 10 11 12 13 14 15 19 20 21 22 23 24
}
}
}
abf {
colvars d gyration
fullSamples 500
hideJacobian no
outputFreq 1000
applyBias yes
}
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