[Top][All Lists]
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Re: [ESPResSo] Non-cubic simulation box
From: |
Olaf Lenz |
Subject: |
Re: [ESPResSo] Non-cubic simulation box |
Date: |
Mon, 03 Mar 2008 14:21:50 +0100 |
User-agent: |
Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.8.1.1) Gecko/20061214 SUSE/1.99.1-38.1 Thunderbird/2.0b1 Mnenhy/0.7.4.0 |
-----BEGIN PGP SIGNED MESSAGE-----
Hash: RIPEMD160
Hello,
Jacob Kirkensgaard wrote:
| Is non-cubic simulations implemented in Espresso, especially in a NPT
| context. I would like to have the possibility of the box to relax to
| some triclinic shape if necessary. Is something like this being
| considered by developers if not already implemented?
Rectangular non-cubic boxes are implemented, however general triclinic
boxes are not. Correspondingly, the NPT ensemble (thermostat
npt_isotropic) only allows for isotropic changes in the box volume so far.
I do not expect that anybody will implement triclinic boxes in the "old"
ESPResSo. However, triclinic boxes will be implemented in ESPResSo++,
the reimplementation of ESPResSo that has just started. Unfortunately,
first public releases can not be expected before the end of the year.
Best regards
Olaf
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.6 (GNU/Linux)
Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org
iD8DBQFHy/tutQ3riQ3oo/oRA4j9AJ4w1e/MsDFMPbrdBH1qXw/BV8XyfQCgubYV
1nIALfSz4eswGFEcXGQUWmM=
=Yi0L
-----END PGP SIGNATURE-----