Dear member list,
I am running some calculations for getting the corresponding RESP charges for a modified nucleotide. After optimization and ESP calculation, RESP is giving huge atomic charges for some of the atoms (numbers like 3 or 4 are unreasonable). Could you give some advice on this issue?
Here is the input file I am using:
RESP calculation
&cntrl
ihfree=1,
qwt=0.0005,
iqopt=2
/
1.0
-1 35
7 0
6 0
6 0
6 0
7 0
6 0
6 0
6 0
8 0
7 0
7 0
1 0
1 0
1 0
8 0
6 0
6 0
6 0
6 0
1 0
1 0
1 0
1 0
1 0
6 0
8 0
1 0
1 0
1 0
8 0
1 0
1 0
15 0
8 0
8 0
EOF
Thanks in advance.
Ignacio
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Received on Mon Mar 28 2011 - 10:30:03 PDT
