Re: [gmx-users] question to mdp file

On 7/3/12 8:25 AM, reising...@rostlab.informatik.tu-muenchen.de wrote: Ah okey. Yes sorry that was a typo...I ment nsteps. So but is there a possibility to define a minimal step size so that the minimization ends when the energy does not changes much any more? Just set emtol to some unreason

Re: [gmx-users] question to mdp file

Ah okey. Yes sorry that was a typo...I ment nsteps. So but is there a possibility to define a minimal step size so that the minimization ends when the energy does not changes much any more? > > > On 7/3/12 8:11 AM, reising...@rostlab.informatik.tu-muenchen.de wrote: >> Hi everybody, >> is it corre

Re: [gmx-users] question to mdp file

On 7/3/12 8:11 AM, reising...@rostlab.informatik.tu-muenchen.de wrote: Hi everybody, is it correct when I set the nstep = -1 and emtol = $number that the minimization goes as long as the energy difference between the previous step and this step is not lower as $number. And that there is no ma

[gmx-users] question to mdp file

Hi everybody, is it correct when I set the nstep = -1 and emtol = $number that the minimization goes as long as the energy difference between the previous step and this step is not lower as $number. And that there is no maximal stepsize? Bests, Eva -- gmx-users mailing listgmx-users@gromac