Hi;
I'm using carnal to look at H-bonds during a trajectory. In the DECLARE line, I
have: GROUP g1 (ATOM TYPE D4);
GROUP g2 (ATOM TYPE O);
Followed by:
OUTPUT
HBOND h1 DONOR g1 ACCEPTOR g2 STATS;
Where D4 is a type of hydrogen defined in my .lib and applies to several atoms in my
molecule. The .tab file tells me that there is only one D4 atom which can possibly be
involved in a hydrogen bond pair. There are several in the molecule. And the possible
oxygen atoms with which it can pair include all carbonyl oxygens in the strand, so it
clearly has nothing to do with proximity. Does anyone use this method often enough to
have seen something like this or know what's wrong here?
Thanks,
Carolyn Kanagy
Received on Thu Oct 28 1999 - 10:35:56 PDT
