Hi,
On Thu, Jun 6, 2013 at 8:36 AM, setyanto md <stwahyudi.md.gmail.com> wrote:
> 224 -1.0000
> 225 -1.0000
This indicates the molsurf algorithm encountered an error when trying
to calculate the surface for that frame. One way to independently
verify this error is to extract a problem frame (use e.g. 'trajout
test.pdb pdb dumq' so that the charges and radii are written to the
PDB file) and use the molsurf program in $AMBERHOME/bin with the same
probe - it should fail in the same way. If not let me know, it may be
a bug.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Thu Jun 06 2013 - 08:30:04 PDT
