[gmx-users] MD run error
inmuno_cl at yahoo.com
Wed Apr 12 01:28:20 CEST 2006
try looking for errors in your pdb file, try double precision EM. it
seems that something wrong is with your pdb, because the value of your
maximum force. Also check your topology.
Kushal Seth escribió:
> Hi all !
> I am running a MD simulation and i got
> "Warning: 1-4 interaction between 1 and 6 at distance 1.102 which is
> larger than the 1-4 table size 1.000 nm
> These are ignored for the rest of the simulation
> This usually means your system is exploding,
> if not, you should increase table-extension in your mdp file"
> and then EM process goes and terminates at 26 th steps saying that
> "Stepsize too small, or no change in energy.
> Converged to machine precision,
> but not to the requested precision Fmax < 100
> Double precision normally gives you higher accuracy.
> You might need to increase your constraint accuracy, or turn
> off constraints alltogether (set constraints = none in mdp file)
> writing lowest energy coordinates.
> Steepest Descents converged to machine precision in 26 steps,
> but did not reach the requested Fmax < 100.
> Potential Energy = -6.0066115e+23
> Maximum force = 1.8847882e+25 on atom 2502
> Norm of force = 5.5707627e+25".
> I have tried changing the sizes and pressure couplings.Thats does not help.
> PLZ advice and thanks in advance.
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