Re: [gmx-users] Switch - Shift function electrostatics

2009-07-27 Thread Ran Friedman
David van der Spoel wrote: > Emanuel Peter wrote: >> Dear Gromacs-users, >> >> At the moment I have a question which regards the different >> electrostatic algorithms mentioned in the Gromacs-manual. >> >> I did some simulations and I tried three different electrostatic >> algorithms: Cut-off, Shif

Re: [gmx-users] Switch - Shift function electrostatics

2009-07-27 Thread David van der Spoel
Emanuel Peter wrote: Dear Gromacs-users, At the moment I have a question which regards the different electrostatic algorithms mentioned in the Gromacs-manual. I did some simulations and I tried three different electrostatic algorithms: Cut-off, Shift and PME. It is clear to me what Shift and P

[gmx-users] Switch - Shift function electrostatics

2009-07-27 Thread Emanuel Peter
Dear Gromacs-users, At the moment I have a question which regards the different electrostatic algorithms mentioned in the Gromacs-manual. I did some simulations and I tried three different electrostatic algorithms: Cut-off, Shift and PME. It is clear to me what Shift and PME means principally, b