Dear Kim TaeHwan,
Simply do not use Gaussian09 rev B.02: there is a bug, which prevents
MEPs to be printed as they should be...
for instance at q4md-forcefieldtools.org one can interface:
g03 E.01
g09 A.02
g09 C.01
g09 D.01
You could use R.E.D. Server Dev.
http://q4md-forcefieldtools.org/REDS-Development/; using a simple PDB
input file; you will end up with a mol2/mol3 file + frcmod files +
leaprc file...
See
http://q4md-forcefieldtools.org/REDS-Development/news.php
regards, Francois
#
# Generated by R.E.D. Python version NOV-2013
#
http://q4md-forcefieldtools.org
#
.<TRIPOS>MOLECULE
CHO
4 3 1 0 1
SMALL
USER_CHARGES
.<TRIPOS>ATOM
1 C1 0.000000 -0.519545 0.000000 C 1 CHO 0.4225 0.6160 ****
2 H11 0.924137 -1.100578 0.000000 H4 1 CHO 0.0156 0.1670 ****
3 H12 -0.924137 -1.100578 0.000000 H4 1 CHO 0.0156 0.1670 ****
4 O1 0.000000 0.664804 0.000000 O 1 CHO -0.4537 0.4340 ****
.<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
.<TRIPOS>SUBSTRUCTURE
1 CHO 1 **** 0 **** ****
.<TRIPOS>HEADTAIL
0 0
0 0
.<TRIPOS>RESIDUECONNECT
1 0 0 0 0 0 0
> Hello, I try to get the resp charges using Amber11 and Gaussian09 rev B.02.
> But I cannot get the output file when I ran espgen -i g09.out -o resp.esp
> And no error message.
>
> I read all of the question in the AmberHomepage, but i cannot solve
> this problem.
>
> #T RHF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=10) iop(6/50=1) opt
> This is my Gauss Input.
>
> Gaussian output file is no problem because I can get the .respin1
> .respin2 file.
>
> I guess this is caused by program version.
> I want to know the solution of this problem.
>
> Best Regard
>
> This is my gaussian input file.
> #T HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=10) iop(6/50=1) opt
>
> Formaldehyde Single Point
>
> 0 1
> C 0.0 0.0 0.0
> O 0.0 1.22 0.0
> H 0.94 -0.54 0.0
> H -0.94 -0.54 0.0
>
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Received on Sun Jan 26 2014 - 07:30:03 PST
