Gale, Ella wrote:
Thanks for the advice, but my force-field has no charges and hence no
coulomb potential, so I want the atoms to interact with itself via the
Van der Waals functions. I'm using 3.2.1 at the moment and there is no
option to use any of the Ewald summation techniques. Is this something
that has been added in the most recent version?
Ewald variant are only for Coulomb so far. You can use a normal cutoff
or a shifted cutoff.
-----Original Message-----
From: [EMAIL PROTECTED] on behalf of Mark Abraham
Sent: Tue 5/23/2006 2:19 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Simulating crystalls
Gale, Ella wrote:
>
> Hi,
>
> I was wondering is it possible to simulate a crystall by just simulating
> a unit cell in GROMACS? I want the molecule to be able to interact with
> the images of itself, but I don't seem to be able to set rlist, rvdw or
> rcoulomb any larger than half the unit cell size, which explicitly
> prevents my molecule from interacting with itself.
Use Ewald, or preferably particle-mesh Ewald (PME) for crystalline
systems. That was what they were invented for.
Mark
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
------------------------------------------------------------------------
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php