Dear amber user,
Now I am working on RESP. I'd like to fit the charges of
two or three conformations. So I refer to the example of RESP/bis-napthyl.
But there are something in that example I am not very clear. 1. in the
bis_1.in file, it shows that the charge of napthyl is -99. Here does this
"-99" mean charge frozen at initial charge values.
.....
napthyl 1-
-99 29
6 0
6 0
....
2. what is the exact meaning of the following part.
....
13 -1.000
1 19 1 20 1 21 1 22 1 23 1 24 1 25 1 26 1 27 2 20 2 25 2 26 2 27
....
and the part,
....
2
1 1 2 1
2
1 2 2 2
2
1 3 2 3
2
1 4 2 4
2
1 5 2 5
.....
3. in the bis_2.in file, many atoms' ivary were assigned
a value "-1", what does that mean? .... napthyl 1-
-99 29
6 -1
6 -1
6 -1
6 -1
....
4. For the esp.dat file, what I need do is just combine the
several esp.dat for each confamation into one file. Is that right?
Thanks for your kind help.
Xiaojian Tan
Received on Tue Jan 08 2002 - 08:31:55 PST
