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-requ...@gromacs.org wrote:
Send gmx-users mailing list submissions to
gmx-users@gromacs.org
To subscribe or unsubscribe via the World Wide Web, visit
http://lists.gromacs.org/mailman/listinfo/gmx-users
or, via email, send a message with subject or body 'help' to
gmx-users-requ...@gromacs.org
You can reach the person managing the list at
gmx-users-ow...@gromacs.org
When replying, please edit your Subject line so it is more specific
than "Re: Contents of gmx-users digest..."
Today's Topics:
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.demich...@roma1.infn.it>
Subject: [gmx-users] modified VdW potential
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Message-ID: <69297cf0-5b55-41d7-9108-135a6ba04...@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" <vvcha...@gmail.com>
Subject: [gmx-users] gromacs/mopac interface
To: gmx-users@gromacs.org
Message-ID:
<7138ee41003200644p29fdd79i5e9614c87a8da...@mail.gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Hi,
Is there any example systems to test gromacs/mopac interface?
Thanks.
Vitaly
------------------------------
--
gmx-users mailing list
gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
End of gmx-users Digest, Vol 71, Issue 102
******************************************
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
