Re: [gmx-users] energy minimization - not converge

2009-11-11 Thread Mark Abraham
leila karami wrote: Hi I want to do energy minimization but follow subject is came up: writing lowest energy coordinates. Back Off! I just backed up ooo.gro to ./#ooo.gro.5# Steepest Descents did not converge to Fmax < 2000 in 101 steps. Potential Energy = -3.2421097e+05 Maximum force =

Re: [gmx-users] energy minimization - not converge

2009-11-11 Thread Tsjerk Wassenaar
Hi Leila, Where does it say that you encountered an error? You also could've checked the wiki/mailing lists for this and found that this is normal and sufficient for starting an MD simulation. Cheers, Tsjerk On Wed, Nov 11, 2009 at 9:10 AM, leila karami wrote: > Hi > > I want to do energy mini

[gmx-users] energy minimization - not converge

2009-11-11 Thread leila karami
Hi I want to do energy minimization but follow subject is came up: writing lowest energy coordinates. Back Off! I just backed up ooo.gro to ./#ooo.gro.5# Steepest Descents did not converge to Fmax < 2000 in 101 steps. Potential Energy = -3.2421097e+05 Maximum force = 1.4766100e+04 on atom