Dear all,
i have a problem with the resp charge generation with multiple molecule
orientations.
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?
Greetings
Thomas
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Received on Thu Dec 09 2010 - 13:30:02 PST
