AMBER Archive (2009)

Subject: RE: [AMBER] RED Geometry Calculation Error

From: FyD (
Date: Sat Jun 20 2009 - 01:41:46 CDT


> They work as long as I change the name of my file to INPUT. It
> won't recognize the variable "INPUT" even when I define it in system
> variables. I think the problem is that simply the files cannot be
> recognized due to issues establishing variables (which seems to be a
> major issue with CYGWIN). Is there a way to manually perform the
> process: by that I mean determine the fields directly through
> PCGAMESS and then have them convert them to .mol2 files to be used
> with AMBER?

R.E.D. performs many steps besides interfacing QM jobs...
We should have tested R.E.D. on cygwin... Sorry for that. Give me a
little time.

May I ask you to send me:

- The whole RED.log file generated by RED when you do:
perl > RED.log

- The results of the command "uname"

- The results of the two commands:
"which toto" which should give you an error
"which pcgamess.exe" which should give you a positive answer

- The PC-GAMESS version you currently use

- The command you use to execute PC-GAMESS amanually

Thanks a lot. May be you could send these pieces of information to my
personal email address.

regards, Francois

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