RE: [gmx-users] generate pair list and 1-4 interactions

Hi, FudgeQQ is always used, independently of gen-pairs. I have added a note about this in the manual. Berk Subject: RE: [gmx-users] generate pair list and 1-4 interactions Date: Thu, 30 Jul 2009 17:07:49 +0800 From: ch...@nus.edu.sg To: gmx-users@gromacs.org Hi Berk, Thanks

RE: [gmx-users] generate pair list and 1-4 interactions

un...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Berk Hess Sent: Thursday, July 30, 2009 4:33 PM To: Discussion list for GROMACS users Subject: RE: [gmx-users] generate pair list and 1-4 interactions Hi, The charges are always scaled with fudgeQQ. For the LJ parameters the precende

RE: [gmx-users] generate pair list and 1-4 interactions

2009 15:58:40 +0800 From: ch...@nus.edu.sg To: gmx-users@gromacs.org Subject: [gmx-users] generate pair list and 1-4 interactions Dear all, I am a bit confused about how the pair potentials (PPs)are calculated. If I state explicitly sigma and epsilon values for the pair

[gmx-users] generate pair list and 1-4 interactions

Dear all, I am a bit confused about how the pair potentials (PPs)are calculated. If I state explicitly sigma and epsilon values for the pair potentials, can I then still have a coulomb scaling of my 1-4 interactions? Say I set "gen-pairs" to "yes", although I have all possible pair potential