AMBER Archive (2007)

Subject: AMBER: unable to save prmtop/inpcrd for chcl3box

From: Francesco Pietra (chiendarret_at_yahoo.com)
Date: Fri Aug 03 2007 - 05:09:03 CDT

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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