Re: [gmx-users] molecular composition of the system

2012-07-28 Thread Mark Abraham
On 28/07/2012 6:23 PM, James Starlight wrote: Dear Gromacs users! Sometimes I need to calculate exact numbers of different molecules of my system based on the initial gro file to add this information at the end of the topol.top file. Its not trivial task for the big heterogeneous systems ( e.g

[gmx-users] molecular composition of the system

2012-07-28 Thread James Starlight
Dear Gromacs users! Sometimes I need to calculate exact numbers of different molecules of my system based on the initial gro file to add this information at the end of the topol.top file. Its not trivial task for the big heterogeneous systems ( e.g protein embeded into the membrane solvated in wa