> I tried to use ntr=1 to restrain the HO and O connecting to it during
> minimizaiton.
This holds the 2 atoms fixed in space, which in turn restrains
all the other atoms via the R-O bond. A more appropriate approach
would be to use a distance restraint between HO and O. However
since minimization is not a very significant step, it may not
make much difference either way.
Bill
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Feb 19 2004 - 19:53:01 PST
