Dear Amber users,
I have a few doubts regarding the example given in
directory amber6/examples/resp_charge_fit/adenine
They are:
(i) It seems that number of atoms for adenine is
lesser than the usual situation (given-26). It
will be very nice if the pdb file is provided for
that.
(ii) in ade_1st.in file, I am not able to understand
the line below:
1 16 1 17 1 18 1 19 1 20 1
23 1 24 1 25
1 26 2 20 2 24 2 25 2 26
I like to know why particularly atom numbers
16,17,18,19,20,23,24,25,26 of mol1 & 20,24,25,26
of mol2 alone is choosen for the constraint.
(iii) in ade_2st.in file the following constraints are
given:
6 0
1 22
These constraints corresponds to which carbon and
hydrogen atom? & what is the basis for choosing
ivary as 0 & 22 for this two atoms alone. In the same
input itself all the other ivary is choosen to be -1,
while it is 0 in stage 1 fitting.
I am very much thanful to those who can clarify my
doubts.
Thenmalar
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Received on Thu Oct 03 2002 - 01:21:51 PDT
