[AMBER] RESP charge derivation

From: Neelanjana Sengupta <senguptan.gmail.com>
Date: Fri, 19 Jun 2015 18:56:08 +0100

Dear Amber experts,

I am attempting a RESP charge derivation for an organic molecule; I am
following the Amber Advanced tutorial 1:

After geometry optimization and Electrostatic potential calculation with
Gaussian (steps i and ii), I created / obtained the three input files (.esp
from the gaussian output; .in; and .qin) as instructed in step iii, and
then tried to run something like this:

resp -O -i rit_resp.in -o rit_resp.out -p rit_resp.pch -t rit_resp.chg -q
rit_resp.qin -e cis2trns2.esp

However, this did not produce the .pch and the .chg files. The output just
gave "Sorry, you must use namelist input", which was not very helpful.

My inputs are exactly the same format as required in the tutorial. Could I
get some helpful pointers here?

Thank you in advance,
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Received on Fri Jun 19 2015 - 11:00:02 PDT
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