Modified pdb2gmx to automatically pick the force field from the current directory
authorErik Lindahl <lindahl@cbr.su.se>
Thu, 26 Aug 2010 22:18:55 +0000 (00:18 +0200)
committerErik Lindahl <lindahl@cbr.su.se>
Thu, 26 Aug 2010 22:18:55 +0000 (00:18 +0200)
commit52d7ce2f9aca385fe37b5204844e47acd5fc01b9
tree6d313dc3df7ab88eac617a05f2588b2966896eda
parentb2296011f0c68d434e65ad97a0dfa8d8566f3c01
Modified pdb2gmx to automatically pick the force field from the current directory
if a choice is specified with the -ff option, even if others exist. We still
print a notice about it. The full include paths were also removed from the topology,
but we now print information about where the FF was picked up from, and a notice
that this location must be included when processing it if it is a non-standard one.
include/pdb2top.h
src/kernel/pdb2gmx.c
src/kernel/pdb2top.c