On Thu, Feb 21, 2008 at 02:16:39PM +1100, Mark Abraham wrote: > David Osguthorpe wrote: > >Hi, > > > >I am having a problem understanding the GROMACS implementation of cutoffs > >and switching functions - at least Im getting results I cant make sense of. > > Have you read manual sections 4.1.5 and 7.3.9? There are some salient > points there. >
Yes - I have read those sections - and when I implemented switching functions many years ago I got some idea of what to expect in the difference between a straight cutoff and switched function. The real issue is the large difference in coulombic energy - are you saying from the parameters Ive given I should expect such a large difference in coulombic energy - these are both truncating the coulomb potential so I dont see it as a question of whether the coulombic energy is missing the significant long range interactions greater then the cutoff. These are just single point computations from the same coordinates - so the creation of fake charges/dipoles should be identical. Thanks David _______________________________________________ gmx-users mailing list [email protected] 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
