Hi, Mark, Which method can work with exclusion? Could you give me some hints for that? Thanks again. -Xianghong Qi
On Wed, Nov 19, 2008 at 10:41 AM, xianghong qi <[EMAIL PROTECTED]>wrote: > Thanks so much for your nice explaination, Mark. > -Xianghong Qi > > > On Wed, Nov 19, 2008 at 6:01 AM, Mark Abraham <[EMAIL PROTECTED]>wrote: > >> xianghong qi wrote: >> >>> Hi, Mark: >>> I put the energygrps = Methane1 Methane2 into mdp file. >>> grompp gives one warning: >>> WARNING 1 [file conf.top, line 47]: >>> Can not exclude the lattice Coulomb energy between energy groups >>> then grompp terminated. Could you give me a hint about his problem? >>> Thanks. >>> >> >> You are using an Ewald method for your electrostatic model (which >> incorporates this so-called lattice sum) and that doesn't work with >> exclusions. >> >> >> Mark >> _______________________________________________ >> 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 >> > > > > -- > Some people make the world more special just by being in it. > -- Some people make the world more special just by being in it.
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