Hello,
I am somewhat new to RESP, and I'm trying to
charge-fit a model of zinc-bound guanine. I have my
G98 ESP output, and I successfully ran the esp.sh
script to get my .dat input file. I've also thrown
together the inputs for Resp ( see below ), without
constraints.
However, I'm consistently getting a "premature end to
potential file" message in my output file.
If anyone could suggest anything to me, I would be
eternally greatful.
Best,
Mike Keller (UVA)
input file:
-----
GZinc ESP Fit
&cntrl
iqopt=1
inopt=0,
ioutopt=0,
nmol=1,
ihfree=1
&end
1.0
GZn 2+
2 35
6 0
7 0
6 0
1 0
7 0
6 0
6 0
8 0
7 0
1 0
6 0
7 0
1 0
1 0
7 0
6 0
1 0
1 17
1 17
30 0
8 0
8 0
8 0
8 0
8 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
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Received on Thu Feb 14 2002 - 07:24:51 PST
