Hello AMBER users,
I sent this to Prof Junmei Wang maybe on the wrong email address. I wanted to post it here to ask for suggestions on how to get antechamber read Jaguar out files and a .resp file generated from Jaguar molecule optimization.
FYI
I hope you are doing well. I needed some guidance in making antechamber (AMBER) read my jaguar output from Maestro.
Can you please help me in elaborating the steps.in
I have a small chloro aniline molecule, I uploaded to Maestro-did a Jaguar optimization and used 6-31G* basis set. In my Maestro folder I have a .in file, a .out file. and a .resp file
This is my Jaguar input.( pasted below).
MAEFILE: jag_V108082_opt_B3LYP-D3_6-31Gss_2.mae
&gen
maxitg=200
basis=6-31G**
ip172=2
igeopt=1
dftname=B3LYP-D3
ip160=4
ip192=2
&
entry_name: V108082
&zmat
N1 -2.2468860000000 -8.8025110000000 0.7728260000000
C2 -1.0395150000000 -8.2116090000000 0.9776010000000
C3 0.0346550000000 -8.8882900000000 1.5622350000000
C4 -0.1799530000000 -10.2179440000000 1.9357260000000
N5 -1.3726630000000 -10.8430690000000 1.7472940000000
C6 -2.3519960000000 -10.0975130000000 1.1712280000000
Cl7 1.5575500000000 -8.1166980000000 1.8117320000000
H8 -0.9443580000000 -7.1819160000000 0.6646830000000
H9 0.6061910000000 -10.8011150000000 2.3930300000000
H10 -3.3053230000000 -10.5805260000000 1.0150430000000
&
How do I convert this information to be read to antechamber? Long back I see you have answered a similar question in the mailing list, but I am still not sure how to use respgen? What is the input I give to respgen?
Can you please help me in the steps? Much appreciated
Sincerely
Debarati
From: Junmei Wang <junmwang.gmail.com<mailto:junmwang.gmail.com?Subject=Re%3A%20AMBER%3A%20question%20on%20antechamber%3A%20jaguar%20ouput>>
Date: Tue, 11 Mar 2008 13:22:52 -0500
Hi, Wei,
Jaguar can write out the esp file to be used by resp. You may first read in
a jaguar output and write out an ac or mol2 file. Then use respgen to
generate the resp input files (two stages). Then run two-stage resp to
generate resp charges (input files from respgen, esp file from jaguar).
Finally, you read in resp charges to the ac or mol2 file with antechamber
(for example: antechamber -fi ac -fo ac -i mol.ac -o mol.ac -c rc -cf
QOUT). That's it.
Good luck
Junmei
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Received on Thu Aug 04 2022 - 13:38:12 PDT
