Hi all, As a side note: although I also have some trouble figuring out what Nicolas Schmidt is exactly trying to do, I find the question "what to do to totally switch the electrostatics off?" to be quite intriguing. It is my understanding that when you simply set rcoulomb=0, this actually means an infinite cutoff. This is only of real use with pbc=no when simulating in vacuo.
So can it be done in standard GROMACS? Can you set the mdp-parameters in such a way, that GROMACS simply skips the electrostatics calculation altogether, thereby saving valuable computer time in systems without charges? Or will GROMACS simply detect that there are no charges whatsoever in the system, and automatically skip all the Coulomb calculations? Or will GROMACS always calculate the electrostatics, even if there are no charges present, and simply fill in zeroes for all charges throughout the entire calculation? Just being curious. :-) Greetings, Jeroen >> Still: Though I thought I don't have to specify the >> electrostatics-section since my molecule doesn't have any >charges (or >> does it???), what to do to totally switch the electrostatics off? > >You should be reading section 7.3 of the manual closely and >making these >choices actively, with reference to earlier in the manual >where needed. >You'll need to understand well how both this other software >and GROMACS >are doing the calculation in order to duplicate the ensemble averages. _______________________________________________ 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
