Dear Christoph, Thank you for your email. But I encountered problem with implementation of it. I want to use PME as my coulomb type. So I have to put my three bead molecule beads in different charge groups. But I face severe problem with electrostatic interaction between beads which blows up my system. I am seeking a way to equilibrate this system. Thanks Alireza > On Feb 8, 2016, at 10:28 AM, Christoph Junghans <[email protected]> wrote: > > 2016-02-07 19:50 GMT-07:00 Alireza Moradzadeh <[email protected]>: >> Dear Users, >> >> Let's suppose I have two molecules one composed of three beads and the >> second one composed of just one bead. mol1 : A B C & mol2 : D >> what's is the number of energy groups in gromacs. should it be like: mol1 >> mol2 and energygrp_table: mol1 mol1 mol1 mol2 mol2 mol2 or A A A B A C A D >> B B B C B D C C C D > Yes, that is correct! > >> >> Thanks, >> Alireza >> >> -- >> You received this message because you are subscribed to the Google Groups >> "votca" group. >> To unsubscribe from this group and stop receiving emails from it, send an >> email to [email protected]. >> To post to this group, send email to [email protected]. >> Visit this group at https://groups.google.com/group/votca. >> For more options, visit https://groups.google.com/d/optout. > > > > -- > Christoph Junghans > Web: http://www.compphys.de > > -- > You received this message because you are subscribed to a topic in the Google > Groups "votca" group. > To unsubscribe from this topic, visit > https://groups.google.com/d/topic/votca/mhHPMe4CDIg/unsubscribe. > To unsubscribe from this group and all its topics, send an email to > [email protected]. > To post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout.
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