From: Shen, Han (han.shen_at_bme.gatech.edu)
Date: Wed Apr 20 2011 - 10:24:46 CDT
Hi all, I have a question about how to set a range to limit the ABF application. Here is my distance file, which constrain the distance in 8-15. When the distance is larger than 20, I don't want to have ABF any more. Can I do that by adding some parameters or the "if" statement somewhere? Thanks in advance!
colvar {
name AtomDistance
width 0.1
lowerboundary 8.0
upperboundary 15.0
lowerwallconstant 10.0
upperwallconstant 0.2
distance {
group1 {
atomnumbers { 1 5 7 }
}
group2 {
atomnumbers { 342 344 346 }
}
}
}
-- Han Shen Wallace H. Coulter Department of Biomedical Engineering Georgia Institute of Technology and Emory University Room 4165, M Building Atlanta, GA 30332 770-676-8397
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