AMBER Archive (2006)

Subject: AMBER: RESP problem

From: Simon Whitehead (SJW084_at_bham.ac.uk)
Date: Tue Apr 11 2006 - 08:44:00 CDT

Dear Amber users,

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
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