AMBER Archive (2007)

Subject: AMBER: RED-vIII fails

From: Jesper Soerensen (lists_at_jsx.dk)
Date: Mon Oct 29 2007 - 08:51:56 CST

Hi,

I hope it is okay to ask questions about RED here.

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

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,

Jesper Sørensen
University of Aarhus, Denmark

The input for file Mol_red1.p2n
REMARK
REMARK TITLE Threonine-dipeptide, ACE-THR-NME
REMARK CHARGE-VALUE 0
REMARK MULTIPLICITY-VALUE 1
REMARK
REMARK REORIENT 5 19 20| 20 19 5 | 6 20 21 | 21 20 6
REMARK
REMARK INTRA-MCC 0.0 | 1 2 3 4 5 6 | R
REMARK INTER-MCC 0.0 | 1 2 | 19 20 21 22 23 24 25 26 | 1 2 3 4
REMARK
REMARK Conformation close to that found in an alpha helix
REMARK
>>> COORDINATES
TER
REMARK
REMARK Conformation close to that found in an extended form
REMARK
>>>> COORDINATES

The input for file Mol_red2.p2n
REMARK
REMARK TITLE Acetic acid CH3COOH
REMARK CHARGE-VALUE 0
REMARK MULTIPLICITY-VALUE 1
REMARK
>>>> COORDINATES

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