[gmx-users] Re: methanol simulation error

Hi Mark, her is my topology, best wishes mustafa ; ;File 'topol.top' was generated ;By user: onbekend (0) ;On host: onbekend ;At date: Fri Jan 7 00:19:16 2011 ; ;This is a standalone topology file ; ;It was generated using program: ;pdb2gmx - VERSION 4.5.1 ; ;

Re: [gmx-users] Re: methanol simulation error

mustafa bilsel wrote: snip ; Include Position restraint file #ifdef POSRES #include posre.itp #endif ; Include water topology #include gromos43a1.ff/methanol.itp This topology defines the [moleculetype] name as Methanol, which is the name that needs to be used in the [molecules]