[gmx-users] About EM for Cyclic Peptide

vidhya sankar 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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