Bob,
I really do not know how to explain further. You can read the messages
from
Tom D, Carlos, Guanglei. They explained my questions very well.
Alternatively, read init_extra_pts.f.
God, never thought my writing is so difficult to understand, no wonder my
bosses complain all the time, got to work on my English :(.
yong
Subject: Re: amber-developers: Excluded list ?
Yong -
Okay, you want to know how Tom post-processes it. Explicit in the code.
Why do we want it in the prmtop? If we do want it in the prmtop, it
should
be in separate structures so we don't break old code. We also really need
to start putting forcefield designators in the prmtop; I presume everyone
else feels this way, but I know that Tom and I do.
Received on Wed Apr 05 2006 - 23:49:49 PDT
