AMBER: reproduction of RESP charges for Gly

From: Mikyung Seo <>
Date: Tue, 4 May 2004 11:51:01 -0600

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

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

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.

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Received on Tue May 04 2004 - 18:53:01 PDT
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