Dear Gromacs Users, I have a simple question about the force constants of flexible TIP3P water model defined in Gromacs. From the literature (THE JOURNAL OF CHEMICAL PHYSICS 124, 024503 2006), the force constant for bond and angle is 1059.162 kcal/mol/angstrom^2 and 68.087 kcal/mol/rad^2, which is equivalent to 443153 kJ/mol/nm^2 and 285 kJ/mol/rad^2, respectively. These two values are inconsistent with the corresponding values in tip3p.itp, which gives 502416.0 kJ/mol/nm^2 for bond and 628.02 kJ/mol/rad^2 for angle. I wanna know which one will be ok to use. Thanks for your attention.
Bert
_______________________________________________ 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
