Dear Amber Users
I have a question about RESP.I have installed the AmberTools version
14 (without AMBER) because I need to do a simple RESP charge fitting
for a MethylAmmine molecule.
I did
> antechamber -i MethylAmm_RESP.log -fi gout -c resp
-o MethylAmm_RESP.mol2 -fo mol2
And I got this error:
> Error: the ESP fitting centers exist, but the fitting values are missing
It is recommened to generate esp file for resp fitting from the gesp file
generated by adding keyword 'iop(6/50=1) in G09 input'
> Error: cannot run "/home/igladich/opt/amber14/bin/espgen -o
ANTECHAMBER.ESP -i MethylAmm_RESP.out" in resp() of charge.c properly,
exit
I have searched on internet finding similar errors.
However, all the suggestions were to add iop(6/33=2) iop(6/42=6)
iop(6/50=1), which I already did it (see my gaussian09 script below)!
So, do you have other suggestions?
Thank you very much for any possible help
Sincerely
Ivan Gladich
%NProcS=16
%chk=MethylAmm_RESP.chk
%mem=16GB
#P opt HF/6-31G* SCF=Tight Pop=MK iop(6/33=2) iop(6/42=6) iop(6/50=1)
Title Card Required
0 1
N 1.15350000 0.00000000 0.00000000
C -0.12200254 -0.73015816 -0.02936565
H 0.97550497 0.98341965 -0.03469252
H 1.64440515 -0.22036671 0.84288235
H 0.06845214 -1.78241718 0.00775534
H -0.71561573 -0.44516718 0.81402247
H -0.64727104 -0.49436579 -0.93124976
1 2 1.0 3 1.0 4 1.0
2 5 1.0 6 1.0 7 1.0
3
4
5
6
7
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Received on Mon Jun 22 2015 - 23:00:02 PDT
