Re: [gmx-users] complete energy minimization

2008-03-19 Thread Mark Abraham
Justin A. Lemkul wrote: Quoting s lal badshah <[EMAIL PROTECTED]>: Dear experts, Hi! I minimized the system and gies 10,000 nsteps, but the output is: Steepest Descents converged to machine precision in 15 steps, but did not reach the requested Fmax < 1000. Potential Energy = -1.9742134e+21 M

Re: [gmx-users] complete energy minimization

2008-03-19 Thread Justin A. Lemkul
Quoting s lal badshah <[EMAIL PROTECTED]>: > Dear experts, > Hi! I minimized the system and gies 10,000 nsteps, but the output is: > > Steepest Descents converged to machine precision in 15 steps, > but did not reach the requested Fmax < 1000. > Potential Energy = -1.9742134e+21 > Maximum force

[gmx-users] complete energy minimization

2008-03-19 Thread s lal badshah
Dear experts, Hi! I minimized the system and gies 10,000 nsteps, but the output is: Steepest Descents converged to machine precision in 15 steps, but did not reach the requested Fmax < 1000. Potential Energy = -1.9742134e+21 Maximum force = 4.1648520e+06 on atom 1934 Norm of force = 5.6