[gmx-users] probems using drude oscillator with ions SWM4-NDP model
姚懿
yaoyi92 at gmail.com
Sat Jan 26 19:32:06 CET 2013
Dear gmx users,
When I using the drude oscillator model in gromacs, using the SWM4-NDP
forcefield with ions in it. I have this kind of problem.
Which will cause the calculation failed.
Can you give me some advice.
=================================================================
step 11868: EM did not converge in 200 iterations, RMS force 0.023
step 11869: EM did not converge in 200 iterations, RMS force 18.636
step 11870: EM did not converge in 200 iterations, RMS force 66.602
step 11871: EM did not converge in 200 iterations, RMS force 144.795
step 11872: EM did not converge in 200 iterations, RMS force 248.523
step 11873: EM did not converge in 200 iterations, RMS force 365.245
step 11874: EM did not converge in 200 iterations, RMS force 495.880
step 11875: EM did not converge in 200 iterations, RMS force 645.000
step 11876: EM did not converge in 200 iterations, RMS force 815.454
step 11877: EM did not converge in 200 iterations, RMS force 1005.874
step 11878: EM did not converge in 200 iterations, RMS force 1195.862
step 11879: EM did not converge in 200 iterations, RMS force 1369.763
step 11880: EM did not converge in 200 iterations, RMS force 1517.957
step 11881: EM did not converge in 200 iterations, RMS force 1591.082
step 11882: EM did not converge in 200 iterations, RMS force 1581.652
--
Yi Yao
Graduate Student
Chemistry Department
Caudill 006
University of North Carolina at Chapel Hill
Email: yaoyi92 at gmail.com
wywyzforever
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