Hello David! I read your interesting new article "The Origin of Layer Structure Artifacts in Simulations of Liquid Water" and I would like to know especially what kind of NS parameters you have used in the simulations with PME and are the following parameters correct otherwise?
dt=0.002 nstlist=5 rlist=? coulombtype=PME rcoulomb=0.9 vdwtype=cut-off rvdw=? I am interested especially about the rlist parameter because there seems to be some energy conservation problems in my water simulations. At least I couldn't achieve energy conservation with single precision complilation and with double precision compilation energy is conserved only when switch(shift?) function is used for vdw interactions (rlist>rvdw>rvdw_switch) and PME for coulombic interactions (rlist>rcoulomb). If rlist is equal to rcoulomb I need to update NS list at every time step but with preceding parameters energy is conserved even when nstlist=10. So should I use rlist>rcoulomb with PME when nstlist>1 to take into account movement of atoms/molecules(charge groups) near the real space cut-off limit (rcoulomb) or is there something I don't understand? Atleast from the manual someone could get the picture that rlist should be equal to rcoulomb and there are also different kind of opinions on mailing list? Thanks for any comments in advance! Janne ------------------------------------------------------------------------------ Janne Hirvi, MSc(Physical Chemistry), Researcher University of Joensuu, Department of Chemistry, P.O.Box 111 80101 Joensuu, FI Tel: +358 13 2514544 & +358 50 3474223 E-mail: [EMAIL PROTECTED] & [EMAIL PROTECTED] ------------------------------------------------------------------------------ _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
