well if I need to add it by myself, I am not very sure in what variable to add it to. Like I said, I know to add the force on the atom i do f[indxofatom][XX]= forcevalue, where to potential value due to this force?
thanks sikandar On Wed, Mar 24, 2010 at 10:52 PM, Mark Abraham <mark.abra...@anu.edu.au>wrote: > On 25/03/2010 2:42 PM, Sikandar Mashayak wrote: > >> Hi >> >> I want to do Coarse-Grained simulation in Gromacs. I have one CG force >> formula, which I plan to implement by adding a short code in do_force() >> routine in Gromacs 4.0.7 source code. >> >> After browsing through the do_force() code, I am now familiar with data >> structure relevant to add the new force. I mean, I can specify new force >> by adding to f[indx][XX] and so on. >> >> But I am not very sure about potential, whether do I have to explicitly >> specify the potential on atoms due to this force or gromacs >> automatically takes care of it by knowing the forces on each atoms? >> > > You will need to add that yourself if you want the reported potential to be > accurate. GROMACS uses the given parameters in its inner loops to calculate > energies and forces. The former are not reverse-engineered from the latter. > If the potential is never used, however, then you can forget about it... > > Mark > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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