[gmx-users] a problem about the minimization

[zhuliang at tju.edu.cn]

Hi all:
   When I performed a steepest minimization, a problem occured and the error
message pasted here:
"  Steepest Descents:
   Tolerance (Fmax)   =  1.00000e+04
   Number of steps    =       100000
Step=   13, Dmax= 1.2e-06 nm, Epot=          nan Fmax= 4.96310e+14, atom= 2191
Stepsize too small, or no change in energy.
Converged to machine precision,
but not to the requested precision Fmax < 10000 "

Double precision normally gives you higher accuracy

I have changed the emstep, but the same error message occured again. can you give
me some advise to deal with it. Thank you in advance!

sincerely 
Liang zhu