AMBER Archive (2007)

Subject: Re: AMBER: Problem with SCC-DFTB parameter files

From: M. L. Dodson (mldodson_at_houston.rr.com)
Date: Wed May 02 2007 - 09:59:02 CDT

On Tuesday 01 May 2007 23:55, ??? wrote:
> Hello, users.
>
> I want to use SCC-DFTB for QM/MM simulation, and I put the
> parameter files in $AMBERHOME/dat/slko directory. However, when
> I started my simulation, I encountered the error message as
> follows:
>
> --------------------------------------------------------------------------------
> 3.1 QM CALCULATION INFO
> --------------------------------------------------------------------------------
>
> QMMM: SINGLET STATE CALCULATION
> QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 8
> DFTB: Number of atom types = 3
>
> Parameter files:
> TYP (AT) TYP (AT) SK integral FILE
> | 1 1 (n ) 1 (n ) /usr/local/amber9-serial/dat/slko/nn.spl
> ****************************************************
> * !! A FILE NEEDED BY DFTB WAS NOT FOUND !! *
> ****************************************************
>
> Sander could not find the file containing the
> Slater-Koster integral tables needed. This means
> either that the file was placed in the wrong
> directory, or that you don't have it.
>
> These files are supposd to be located in the
> $(AMBERHOME)/dat/slko/
> directory.
>
> Notice that the integral table files needed for
> a DFTB calculation are not distributed with Amber.
> To obtain those files, you must fill and sign the
> license agreement found on the file:
>
> $(AMBERHOME)/doc/DFTB_license.pdf
>
> and fax/mail/e-mail it directly to:
>
> JunProf. Dr. Marcus Elstner
> Theoretical Physics
> University of Paderborn
> Pohlweg 55, Building N,
> 33098 Paderborn
> Germany
>
> E-Mail: elstner_at_phys.uni-paderborn.de
> Fax: +49-(0)5251-60-3435
>
>
> SANDER BOMB in subroutine qm2_dftb_check_slko_file <qm2_dftb_load_params.f>
> File not found.
> Exiting.
>
>
> The spl files are those sent by Dr. Elstner when my lab
> requested him for SCC-DFTB/MM simulation with CHARMM about two
> years ago, so I don't think that the spl files have
> problems. The computer that I used has also amber8, so I changed
> the directory of AMBERHOME into /usr/local/amber9-serial/ only
> for me. I want to know what to change and how to change the
> configuration of the computer.
>
> Thank you
> Jaebeom

Are the internal formats of the files the same for AMBER and
CHARMM? An earlier posting to the lists indicated that they were
different, I believe. If so, that might be the source of the
error.

Bud Dodson 

-- 
M. L. Dodson
Email:	mldodson-at-houston-dot-rr-dot-com
Phone:	eight_three_two-five_63-386_one

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