[gmx-users] complete energy minimization
s lal badshah
shahbiochemist at yahoo.com
Wed Mar 19 10:27:26 CET 2008
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 = 5.6557945e+06
What other method I should adopt? or what type of correction I should do ? so that minimization is complete. As before I also did this minimization and then in equilibration it gives faults to me. I read the errors gromacs pages from net but didn't reached to any conclusion. What are the other methods of minimization? Is it creat any problem for me in equilibration?
Your guidance will be highly appreciated.
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