AMBER Archive (2007)

Subject: Re: AMBER: CONFIGURATION FILE FOR OXALATE C2O4^2-

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Wed Sep 19 2007 - 00:57:29 CDT

Quoting Eduardo Mendez <pckboy_at_gmail.com>:

> I am trying to run your program, however the perl script can not find
> the games software. Where do I specify the local directory?.
> I am also trying to specify higher level of theory for gaussian with
> no luck (this belongs to another forum I guess)

Execute Ante-RED.pl starting from a PDB file, and you will get the
Gaussian input. In this input, replace the keywords hf/6-31G* by
b3lyp/6-311+G**, for instance.

> rungms [ NOT FOUND ]
> gamess.0n.x (n = 0->9) [ NOT FOUND ]
> ddikick.x [ NOT FOUND ]
> pcgamess.exe [ OK ]
> At least one GAMESS-US binary is missing !
> Use PC-GAMESS instead of GAMESS-US...

To interface GAMESS-US, three GAMESS binaries have to be found:
rungms, gamess.0n.x and ddikick.x. If one of them is not found
PC-GAMESS is interfaced instead. Check in your terminal if these
programs/scripts are found by using the 'which' command:

which rungms
etc...
If not found, update your $PATH shell variable. Please see the RED-III
FAQ (from the Documentation link) for information about GAMESS-US and
PC-GAMESS execution/setting/interfacing.

regards, Francois

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