[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
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.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 [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
.
--
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.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 [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php