Hello Amber users,
I found that charges for Gly in all_amino94.lib (Amber7.0) are same as charges
in Ref. P.Cieplak et al, JCP, 16, 1357 (1995).
I tried to reproduce RESP charges for Gly using R.E.D and antechamber
program(in version 7).
First of all, I used the coordinates for Gly from all_amino94.lib and did
single point energy calculation using Gaussian98. (I think all geometries in
all_amino94.lib are already optimized)
I did Resp charge-fitting using antechamber like below.
antechamber -i gly.log -fi gout -o gly.prepi -fo prepi -c resp -s 2
After this I got charges for Gly but they are pretty different from charges in
all_amino94.lib.
Why are they so different? They used two Gly conformations for RESP
charge-fitting in reference. What does this mean?
That means I can't use the coordinates for Gly in all_amino94.lib to reproduce
charges?
Second problem is that I also tried to use R.E.D to get resp charges.
When I used gaussian output after single point energy calculation it gives
"Invalid Minimization OUTPUT !" error message.
Can't R.E.D read gaussian output from single point energy calculation?
How can I modify the code in this case?
Is there any clear example to reproduce RESP charges? Are there any source of
geometry and method to reprocude RESP charges?
Thanks in advance.
Mikyung
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Received on Tue May 04 2004 - 18:53:01 PDT
