[AMBER] problem with resp charge generation with multiple orientations

From: Thomas Schlesier <schlesi.uni-mainz.de>
Date: Thu, 9 Dec 2010 22:10:21 +0100

Dear all,
i have a problem with the resp charge generation with multiple molecule
I used the following protocol:
* Run gaussian with 4 different orientations
* extract esp data
        espgen -i gau.out -o *.esp
* put the *.esp files together
        cat *.esp > all.esp
* then generating *.ac file etc
        antechamber -fi gout -i gau.out -fo ac -o wo_resp.ac
* doing resp fit
        respgen -i wo_resp.ac -o m.respin1 -f resp1 -n 4
        respgen -i wo_resp.ac -o m.respin2 -f resp2 -n 4
        resp -O -i m.respin1 -o m.respout1 -e all_esp.esp -t qout1
        resp -O -i m.respin2 -o m.respout2 -e all_esp.esp -q qout1 -t qout2
* reading charge
        antechamber -i wo_resp.ac -fi ac -o w_resp.ac -fo ac -c rc -cf qout2
* looking for missing parameters
        parmchk -i w_resp.ac -f ac -o frcmod
* puting all together
        antechamber -i w_resp.ac -fi ac -o w_resp.mol2 -fo mol2 -at gaff -rn MOL
* running teLeap
        teLeap -f leap.in

If i do the above stuff for each orientation individually, i get 4
different sets of charge.
If i do the above stuff, i get the set of charges corresponding to the
orientation which is first mentioned in the all.esp. So it seems to me
that from the 4 sets of esp-data, only the frist one is read/used.

Has anybody an idea where my mistake lies?


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Received on Thu Dec 09 2010 - 13:30:02 PST
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