If you are interested in the IR spectrum of water, all you need to do
is a simulation of a flexible water model (not flexspc btw), save
every fs, compute the dipole moment, compute the powerspectrum of that
dipole moment and check for the peaks.
Gerrit
(tip3p_flex for instance, by skinner)
1. Normal mode analysis of pure water (simon sangma)
2. Normal mode analysis of pure water (simon sangma)
3. Re: Normal mode analysis of pure water (Justin A. Lemkul)
4. Re: AMBER force fields in gromacs program (Justin A. Lemkul)
5. Re: Error during NVT equillibration with nvt.log file (ram bio)
6. Re: Error during NVT equillibration with nvt.log file
(Justin A. Lemkul)
----------------------------------------------------------------------
Message: 1
Date: Tue, 20 Oct 2009 19:46:56 +0530
From: simon sangma <simoniitc...@gmail.com>
Subject: [gmx-users] Normal mode analysis of pure water
To: gmx-users@gromacs.org
Message-ID:
<93e0339c0910200716x52cc241bq2861cc0638d7...@mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
Hi Berk,
I want to determine the vibrational frequencies of water
(close
to the experimentally observed values for the three modes). And then
extend
the analogy for more complex systems.
_______________________________________________
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
