Hi All,
Wasn't support for CHARMM27 supposed to be included in this release? I thought
there had been a few discussions about it over gmx-developers regarding the CVS
code, which I haven't checked out in a while. I also see, for example, #ifdef
_FF_CHARMM in spc.itp, tip3p.itp, etc, but there are no force field files for
CHARMM, or reference to it in FF.dat. Am I missing something, or was CHARMM not
included in the release?
Thanks.
-Justin
Erik Lindahl wrote:
Hi everybody,
We've just released a maintenance version 4.0.3 with a bunch of bugfixes
and minor enhancements - all issues in bugzilla that had been settled to
be bugs have been fixed.
You can find it in the usual place:
ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.0.3.tar.gz
Some of the fixes are:
* Improved domain decomposition grid and separate PME node setup: it
will succeed more often and the error messages are clearer.
* mdrun will now tell which atoms are out of range when the domain
decomposition fails due to too long bonded interaction distances.
* Fixed crashes and hangs which could occur with mdrun -nosum.
* Fixed checkpoint reading which would fail with SD/BD and separate PME
nodes.
* Fixed normalization of the averages and fluctuations at the end the
log file by nsteps+1 (was nsteps).
* With mdrun -rerun the averages in the log file and printed by g_energy
are now correct.
* The mdrun performance print is now correct when the run is terminated
before the last step.
* In the pull code the sign of the virial contribution is fixed (it was
incorrect in 4.0 and 4.0.2, it was 0 in version 3.3).
* Made the pull code work again with particle decomposition.
* Several fixes for configuration and compiling on IBM machines,
especially for the Blue Gene.
* Added some more input checks in grompp and mdrun.
* Fixed gmxlib/mdlib library dependencies for linking with other code.
* Fixed Coulomb forces in nb_generic.c for user modified code.
* Several non-critical fixes in other GROMACS programs.
* Compiler warnings for gcc 4.3 have been addressed
* Compatible with libtool 2.x and automake 1.10.1 (only matters for
developers)
Cheers,
Erik
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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