VMD-L Mailing List

From: Salvador H-V (chava09hv_at_gmail.com)
Date: Tue Mar 23 2010 - 13:08:13 CDT

Hi,

Thanks a lot for the suggestions of my previous post (installing VMD).

Now, I want to simulate an electrolyte but before that, I need to test some
properties
of different 3-site water models (SPC, SPC/E, TIP3P,TIP3P-Ewald). So, I need
to create a pure water box for each model.

I found that solventplugin do a great job to create a box of water (TIP3P).
I was wondering
if there is a tutorial o more information about how to use the
solventplugin.

I got confused with the results obtained using the solventplugin. In one of
the papers that I am interested to corroborate, they have the next set of
parameters: L = 30 \AA , Nw=901, (Mass=18.0154 ua) so, this means density
~ 0.997 gm/cm^{3}.
I tried these parameters with solventpluign but the density is different.
Could anyone clarify this point?
Besides, when I measure the bonds and angles of the water, they don't
correspond to TIP3P water model

So, just to be on the safe side: An NPT simulation with box water L = 30
\AA, and the corresponding forcefield for each model will create the right
density and will fix bond and angle values?

Thanks a lot for your time.

Salvador