[EMAIL PROTECTED] wrote:
Dear Jochen,
Sorry to bother you. I did not calculate the densities it is the program
output!. Is this a bug?.
Sorry to say that, but I don't have the feeling that it's my job to find
the error in your calcuation...
Regards
Chandu
Message: 8
Date: Thu, 13 Dec 2007 10:28:02 +0100
From: Jochen Hub <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] Density Deferences between spc216 and tip4p
water models
To: Discussion list for GROMACS users <[email protected]>
Message-ID: <[EMAIL PROTECTED]>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
[EMAIL PROTECTED] wrote:
Dear All,
I was trying create a box (cubic 10 10 10) of water. I am a bit
surprised by looking at the density deferences between spc216 and tip4p
water models. I am giving the brief output below.
genbox -cs tip4p.gro -box 10 10 10
Output configuration contains 131540 atoms in 32885 residues
Volume : 1000 (nm^3)
Density : 1639.65 (g/l)
Number of SOL molecules: 32885
Theres is something wrong in your calculation of the density. From 32885
Molcules (18g/mol) in a volume (10nm)^3 I get a density of 982 g/l.
Cheers, Jochen
genbox -cs spc2i6.gro -box 10 10 10
Output configuration contains 99678 atoms in 33226 residues
Volume : 1000 (nm^3)
Density : 993.966 (g/l)
Number of SOL molecules: 33226
What would be the reason for this drastic differences in density? How
can
I make it into 1000 (g/l) by using above command.
Thanks in advance.
Regards
Chandu
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************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
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************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************
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