Quoting Simon Whitehead <SJW084.bham.ac.uk>:
Why do not you use a model system, and then once you got how it working, you
switch to your system. In Amber8/src/... you have many resp examples.
In R.E.DD.B. you have many examples: complex and simple ones.
For simple projects see the W-1 up to W-4 projects...
http://www.u-picardie.fr/labo/lbpd/REDDB/uploadfile/W-4/
For each project, you can now upload all the files in a single .tar.bz2 file
(see the download section).
We just released a new tool to quickly look for projects in R.E.DD.B. (browser)
(List projects...)
regards, Francois
> I have run a substrate analogue through gaussian 98 using the HF/6-31G* basis
> set with the command stated in the 0README file in the amber8/src/resp
> directory;
>
> #rhf 6-31g* opt pop=mk iop(6/33=2).
>
> I then ran the output file though espgen to generate a file for resp. I then
> ran resp using the following script;
>
> resp for tNAD - from gaussian98 output - 11/04/06
> &cntrl inopt=0, ioutopt=0, nmol=1, ihfree=1
> &end
> 1.0
> tNAD
> -2 73
> 15 0
> 8 0
> 8 0
> 8 0
> 6 0
> 6 0
> 8 0
> 6 0
> 8 0
> 6 0
> 8 0
> 6 0
> 7 0
> 6 0
> 7 0
> 6 0
> 6 0
> 7 0
> 7 0
> 6 0
> 7 0
> 6 0
> 8 0
> 15 0
> 8 0
> 8 0
> 8 0
> 6 0
> 6 0
> 8 0
> 6 0
> 8 0
>
> However, resp crashes straight away with the following error;
>
> Amber8 Module: resp
>
> forrtl: severe (24): end-of-file during read, unit 5, file
> /tNAD/G98-RESP/respt_NAD.in
> Image PC Routine Line Source
> resp 080A90BC Unknown Unknown Unknown
> resp 080A7C94 Unknown Unknown Unknown
> resp 08087065 Unknown Unknown Unknown
> resp 0805CB58 Unknown Unknown Unknown
> resp 0805D02F Unknown Unknown Unknown
> resp 0806B0C2 Unknown Unknown Unknown
> resp 0804CC35 Unknown Unknown Unknown
> resp 0804B16A Unknown Unknown Unknown
> resp 0804A4C2 Unknown Unknown Unknown
> resp 0804A349 Unknown Unknown Unknown
> Unknown 007E2DE6 Unknown Unknown Unknown
> resp 0804A261 Unknown Unknown Unknown
>
> Does anyone have any ideas?
>
> Many thanks in advance
>
> Simon Whitehead
> -----------------------------------------------------------------------
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Apr 12 2006 - 06:07:10 PDT
