Dear Amber users,
The latest update of PMEMD (3.03) is now available at the Amber web page,
amber.scripps.edu. This update has the following features:
1) The Amber 7 parameter-topology file (prmtop) format is now supported.
This allows one to directly use prmtop files created by Amber 7 leap, and
basically provides support for large problems. The amber 6 format prmtop is
limited in that it will only support 33,332 atoms with dihedral information.
I have tested PMEMD with a system of about 540,000 atoms and a system with
more than 33,332 dihedrals, and it works.
2) A bugfix for a problem reported earlier on the Amber reflector with COM
velocity removal. This is the only critical bugfix in 3.03.
3) A minor bugfix for a segmentation fault when iwrap .gt. 0 and ntwprt .gt.
0.
A more detailed description is given in the 3.03 update notice available at
amber.scripps.edu.
Regards - Bob Duke
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Received on Wed Sep 24 2003 - 03:53:01 PDT
