On Mon, Aug 02, 2010, Yi Shang wrote:
> I noticed that CX atom type in ff10 (CA atoms) got printed out as "CA "
> instead of " CA " (different in spacing) in pdb file generated by AMBER11
> tleap.
Good catch...this is indeed a bug in the .lib files prepared for ff10. It
will be fixed in the next release. As a workaround, use ambpdb to create
pdb files.
[Another workaround (untested, but should work): change these three lines
in leaprc.ff10:
loadOff all_amino10.lib
loadOff all_aminoct10.lib
loadOff all_aminont10.lib
to
loadAmberPrep all_amino10.in
loadAmberPrep all_aminoct10.in
loadAmberPrep all_aminont10.in
The original error occurred in creating the lib files from the prep files.]
Thanks for the report....dac
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Received on Mon Aug 02 2010 - 18:00:03 PDT
