[gmx-users] how many nstxout nstvout nstenergy nstlog nstxtcout should be

i want to study how ligands change the conformations using the gromacs software and i want to run 100ns, but i don't konw how to reasonably set the nstxout nstvout nstenergy nstlog and nstxtcout. Thank you very much! -- gmx-users mailing listgmx-users@gromacs.org

Re: [gmx-users] how many nstxout nstvout nstenergy nstlog nstxtcout should be

On 5/15/13 7:36 AM, aixintiankong wrote: i want to study how ligands change the conformations using the gromacs software and i want to run 100ns, but i don't konw how to reasonably set the nstxout nstvout nstenergy nstlog and nstxtcout. There is no universal answer. The main

[gmx-users] how many nstxout nstvout nstenergy nstlog nstxtcout should be

Dear, i want to study how ligands change the conformations using the gromacs software and i want to run 100ns, but i don't konw how to reasonably set the nstxout nstvout nstenergy nstlog and nstxtcout. Thank you very much! -- gmx-users mailing listgmx-users@gromacs.org

Re: [gmx-users] how many nstxout nstvout nstenergy nstlog nstxtcout should be

As usual there is no universal question, it depends on what do you want to see from your MD. The main factor to consider is the disk space that you can use if you decide to save every 10 ps it means that for 100ns you'll have 10.000 frame, depending on your system this can be a huge amount of