Junmei Wang wrote:
> Hi, everyone,
> Recently, when I deal with some old topology files I have a big trouble
> to figure out which force fields I ever used. I would like to suggest to
> put force field information at the beginning of the topology files. The
> file names of parm???.dat and frcmods should be good enough ...
I think this is a good idea, but perhaps in addition to stating the
force field used to build the topology file, a sub version should also
be stated. This will help if, for instance, a mistake is found in a
specific force field file and a bug fix is released at a later point.
One could go even further and include a hash of all the parm files used
by leap to create the topology file. For example, the parm file could
contain the md5sums of the the data files it used:
md5sum /opt/amber-9.17/dat/leap/parm/gaff.dat
6a5f7615b8190ea9feefa0258321c1dc /opt/amber-9.17/dat/leap/parm/gaff.dat
e4b1f1aa97e519991917a83b5f65adc8 /opt/amber-9.17/dat/leap/parm/frcmod.ff99SB
etc....
regards,
Mark
Received on Sun Jun 29 2008 - 06:08:02 PDT
