Dear Jochen, Sorry to bother you. I did not calculate the densities it is the program output!. Is this a bug?.
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 <gmx-users@gromacs.org> > 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 >> >> >> _______________________________________________ >> 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! > > End of gmx-users Digest, Vol 44, Issue 37 > ***************************************** > _______________________________________________ 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