[gmx-users] About EM for Cyclic Peptide
scvsankar_agr at yahoo.com
Sat Sep 15 16:45:17 CEST 2012
Dear Mark Thank your excellent and patience Reply.
it is very useful I Did as you Instruct in Gromacs Mailing List
But when I DO Energy Minimization I have got following error
Steepest Descents converged to machine precision in 31 steps,
but did not reach the requested Fmax < 1000.
Potential Energy = -nan
Maximum force = 1.36683186708214e+07 on atom 26
Norm of force = -nan
Even I have Adjusted the Various Parameters Namely
emtol and emstep still the same thing is repeated
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