On Wed, Sep 10, 2014 at 3:22 AM, Thomas Cheatham <tec3.utah.edu> wrote:
>
> ambpdb is an old program and technically is not doing the wrong thing
> since the PDB format only allows 4-digits for the residue number. You can
> try to fix the program to how you think it should be behave or find a work
> around (such as to use CPPTRAJ or an alternative coordinate format).
Actually cpptraj behaves the same way as ambpdb in this respect:
residue numbers are wrapped to 1 when they become greater than 9999 in
PDB format. However, you can use cpptraj to write out in mol2 format,
which doesn't have the same issue.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Wed Sep 10 2014 - 07:00:02 PDT
