Dear all,
I was hoping someone could give me help with designating the mask for the
distance command in ptraj.
I am trying to measure the distance between two residues in separate alpha
helices over time. It seems like distance should work for this.
However, when I use the following input file:
trajin 1c1g_swammd.crd
trajout cgdimer_xanal nobox
distance ano out 1_distance1.dat time 0.1 .CA:244 .CA:544
strip :WAT
go
I get an error message:
Mask [.CA:244] represents 0 atoms !!!NO ATOMS DETECTED!!!
Mask [.CA:544] represents 0 atoms !!!NO ATOMS DETECTED!!!
Segmentation fault
I have tried almost every combination and notation and just can't seem to
get this to work.
However, if I just use:
trajin 1c1g_swammd.crd
trajout cgdimer_xanal nobox
distance ano out 1_distance1.dat time 0.1 .CA:244
strip :WAT
go
This works, but I get a supiciously big output file.
I read all the archives on this subject but can't seem to fix this. Please
help
Chris
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Received on Wed Nov 22 2006 - 23:01:53 PST
