[gmx-users] Re: gmx-users Digest, Vol 71, Issue 102

[Amil Anderson]

Kari,

Since you did not give a mini-presentation this past week, you should  
be prepared to give one when I call on you.  When I call on you will  
depend the timing of the other presentations.  This week is the first  
possibility.  The summary you put in my box seems to be pretty far off  
topic. I'd urge you to find a different paper.

Dr. Anderson

On Mar 21, 2010, at 7:00 AM, gmx-users-request at gromacs.org wrote:

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> Today's Topics:
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>   1. modified VdW potential (Cristiano De Michele)
>   2. gromacs/mopac interface (Vitaly V. Chaban)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 20 Mar 2010 14:34:24 +0100
> From: Cristiano De Michele <cristiano.demichele at roma1.infn.it>
> Subject: [gmx-users] modified VdW potential
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <69297CF0-5B55-41D7-9108-135A6BA0438C at roma1.infn.it>
> Content-Type: text/plain; charset=WINDOWS-1252; format=flowed;
> 	delsp=yes
>
> Dear All,
> in my topology file I have following lines:
>
> [ defaults ]
> ; nbfunc	comb-rule	gen-pairs	fudgeLJ	fudgeQQ    NN REPULSION (sigma/
> r)^NN
>    1            1               no              1.0     1.0        100
> [ atomtypes ]
> ;name  mass charge ptype   c6   c12
> RD      0.5   0.0     A   0.0   0.0
> VD      0.0   0.0     V   0.0   0.0
> MD      0.0   0.0     V   0.0   1.0
>
> my expectation was that this way atoms of type MD interact through a
> potential
> like (1/r)^100 but it seems that I keep having an interaction of type
> (1/r)^12,
> what is wrong with that?
>
> thank your very much,
> Cristiano
>
>
> ––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––
> Cristiano De Michele, Ph.D.
> Department of Physics                             Tel.  :   
> +390649913524
> University of Rome  "La Sapienza"        Fax  :  +39064463158
> Piazzale Aldo Moro, 2
> I-00185 Roma - Italy
> homepage: http://pacci.phys.uniroma1.it/
> ------
> "Shoot for the moon. Even if you miss, you'll land among the stars."
>
>
>
>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Sat, 20 Mar 2010 15:44:44 +0200
> From: "Vitaly V. Chaban" <vvchaban at gmail.com>
> Subject: [gmx-users] gromacs/mopac interface
> To: gmx-users at gromacs.org
> Message-ID:
> 	<7138ee41003200644p29fdd79i5e9614c87a8da896 at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Hi,
>
> Is there any example systems to test gromacs/mopac interface?
>
> Thanks.
> Vitaly
>
>
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> End of gmx-users Digest, Vol 71, Issue 102
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