From: Peter Mawanga (peter.mawanga.lagos_at_gmail.com)
Date: Mon Dec 26 2016 - 06:57:57 CST
Hello everyone
I want to apply colvar *distanceZ* for my NAMD *ABF* simulation instead of
*distance*. But each time the simulation keeps crashing (atoms moving too
fast) for *distanceZ* but works perfectly fine with *distance* colvar.
Please check the input file below:
colvarsTrajFrequency 10000
colvarsRestartFrequency 10000
colvar {
name polymerbeadseparation
width 0.1
lowerboundary 5.0
upperboundary 30.0
lowerwallconstant 100.0
upperwallconstant 100.0
expandBoundaries on
//*distance*
distance {
group1 {
atomnumbers {17}
}
group2 {
atomnumbers {51}
}
oneSiteTotalForce yes
}
//*distanceZ*
distanceZ {
main {
atomnumbers {17}
}
ref {
atomnumbers {51}
}
axis (1, 0, 0)
oneSiteTotalForce yes
}
abf {
colvars polymerbeadseparation
fullSamples 1000
hideJacobian yes
historyFreq 10000
}
Please suggest some solution.
Cheers
Peter
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