AMBER Archive (2007)

Subject: Re: AMBER: RED-vIII fails

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Mon Oct 29 2007 - 10:25:09 CST

Quoting Jesper Soerensen <lists_at_jsx.dk>:

> I am trying to prepare parameters for a neutral C-terminal amino acid. I
> have done as in the tutorial, but the program fails giving the following
> message:
>
>> The RESP-A1 charges are being derived for ALL molecules...
>> [ FAILED ]
>> See the "output(1|2)_mm" file
>
> If I look at the output of "output2_mm" then at the end of the file it
> says:
>> Unit 3 Error on OPEN: qout1_mm

Could you provide the end of the output1_mm and output2_mm files ?
Let's say the last 100 lines...

> And I have checked there is no file by that name. Have I done something
> wrong? I have run all the QM (g03) calculations in RED, but I have
> checked and made sure that they have all returned an optimized
> structure. I have included the headers of the two files I am using.

regards, Francois

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu