[gmx-users] How to examine the problem of one atom during EM

lina lina.lastname at gmail.com
Wed Jul 27 12:15:19 CEST 2011


Form the begining to 50000 steps, during EM, all exit in atom 8524,
how do I check it further? I mean, from which parts to examine?
I also switched to double version to run the EM.

Step=42296, Dmax= 2.9e-10 nm, Epot= -2.17267e+05 Fmax= 1.49514e+04, atom= 8524
Step=42313, Dmax= 2.0e-10 nm, Epot= -2.17267e+05 Fmax= 2.23506e+04, atom= 8524
Step=50000, Dmax= 1.7e-10 nm, Epot= -2.17267e+05 Fmax= 2.89751e+04, atom= 8524

writing lowest energy coordinates.

Steepest Descents did not converge to Fmax < 1000 in 50001 steps.
Potential Energy  = -2.17266924593509e+05
Maximum force     =  2.89751132744731e+04 on atom 8524
Norm of force     =  2.18622026854678e+02

Thanks for any advice,

Best Regards,


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