Hi all,
I am using ambertools1.5 and encountered a problem when using the closest
command. The script I am using is as follows:
trajin traj.mdcrd 1 5 1
trajout test.mdcrd nobox
solvent byname WAT
center :1-10 mass origin
closest 20 :1-10 first closestout closestout.dat
With this I can obtain the trajectory output test.mdcrd where the 20
closest waters to residue 1-10 are selected. But no *closestout.dat* file
was produced.
In the manual it says that " If “closestout” is specified information on
the closest solvent molecules will be print to
<filename> with format:
Frame Molecule Distance FirstAtom# "
Could anybody please give me some hint on what might be wrong here please?
Thanks!
And if the closestout.dat is produced, what exact content is in this file
please? Will the RESID or AtomID of the closest solvent be given as
FirstAtom# please?
Qiong
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Received on Thu Apr 12 2012 - 15:00:03 PDT
