Hi,
On Mon, Feb 4, 2013 at 8:52 AM, Marko Wehle <Marko.Wehle.mpikg.mpg.de> wrote:
> today I've found a something concerning cpptraj (AMBER-Tools 1.5 & AMBER-Tools 12).
> If I read in a rst file and convert it to a mol2 output, sometimes cpptraj renumbers the residues all to number 1 and names them to the name of the first residue.
I can't reproduce this behavior. Do all of your cpptraj test cases
pass (particularly $AMBERHOME/AmberTools/test/cpptraj/Test_Mol2)?
> However, if I apply the same input to ptraj, it works correctly.
Ptraj doesn't support mol2 files, so I'm not sure what you mean by
ptraj "works correctly". Could you send me off-list the topology and
restart files you are using so I can try and reproduce what you are
seeing?
-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 Mon Feb 04 2013 - 11:00:04 PST
