With *.prepin for axial methylcyclohexane, in xleap
solvatebox AME TIP3PBOX 15
worked nicely and tutorial A2 could be completed.
In contrast, with
solvatebox AME CHCL3BOX 15
neither prmtop nor inpcrd were saved (Amber9 in use). In a first attempt
(leap_old.log, "Could not find type: CL)
A second identical attempt (leap.log) went farther, though one or more atoms
could not be found. Again neither prmtop nor inpcrd were saved.
I tried
solvatebox AME chcl3box 15
solvatebox: Argument #2 is type String must be type [unit]
chcl3box.off is present in /amber9/dat/leap/lib and all tests were passed both
serial and parallel.
log files attached.
On repeated attempts, unable to detect my mistake. Thanks for help
francesco pietra
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Received on Sun Aug 05 2007 - 06:07:48 PDT
