Dear AMBER users,
>From the results I'm getting it would seem that the "contacts" command of
cpptraj does not implement imaging. Can anyone please confirm this?
My input script evaluating contact between atom "C" of residues 4124 and
1150:
trajin equil.dcd 5001 5001
1
distance :4124.C :1150.C out
junk.dat
contacts (:4124,1150)&.C distance 7.0 out
junk2.dat
go
quit
I execute as: cpptraj -p pdbfile -i inputScriptFile
The contents of junk.dat:
#Frame Dis_00000
1 6.0495
The contents of junk2.dat:
#time Contacts native Contacts
1.00 0 0
There's a discrepance here, since the distance of 6.0495 is well below my
7. 0 cutoff. I should be getting one contact
Best,
-Jose Borreguero
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Received on Sun Aug 02 2015 - 16:00:02 PDT
