Re: [gmx-users] emstep unit

2013-09-21 Thread Tsjerk Wassenaar
It's the size of the attempted step in conformational space, the distance from one configuration to the next. Cheers, Tsjerk On Sep 21, 2013 10:11 PM, "Justin Lemkul" wrote: On 9/21/13 2:47 PM, Atila Petrosian wrote: > > Dear Justin > > Thanks for your reply. > > Ok. You ... A quick Google sea

Re: [gmx-users] emstep unit

2013-09-21 Thread Justin Lemkul
On 9/21/13 2:47 PM, Atila Petrosian wrote: Dear Justin Thanks for your reply. Ok. You are right. There is no "time" during EM. For example, if I use nstep = 10,000 and emstep = 0.01, what means of Step size in this case, exactly? Please give me more explanation. A quick Google search tu

[gmx-users] emstep unit

2013-09-21 Thread Atila Petrosian
Dear Justin Thanks for your reply. Ok. You are right. There is no "time" during EM. For example, if I use nstep = 10,000 and emstep = 0.01, what means of Step size in this case, exactly? Please give me more explanation. Best wishes for you. -- gmx-users mailing listgmx-users@gromacs.org

Re: [gmx-users] emstep unit

2013-09-21 Thread Justin Lemkul
On 9/21/13 1:47 PM, Atila Petrosian wrote: Dear gromacs users What is the reason of this point that unit of the emstep (step size)is nm? I think ps (unit of time) is more resonable. If I am wrong, please give me explanation about this point. Energy minimization is a non-dynamical process;

[gmx-users] emstep unit

2013-09-21 Thread Atila Petrosian
Dear gromacs users What is the reason of this point that unit of the emstep (step size)is nm? I think ps (unit of time) is more resonable. If I am wrong, please give me explanation about this point. -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx