[gmx-users] regarding em potential energy positive

[Justin A. Lemkul]

priya thiyagarajan wrote:
> 
> 
> hello sir,
> 
> Thanks for your kind reply..
> 
> after energy minimisation i got this
> 
> 
> Steepest Descents converged to Fmax < 1000 in 572 steps
> *Potential Energy  = -4.0509822e+05*
> Maximum force     =  9.1364709e+02 on atom 1747
> Norm of force     =  3.4970905e+01
> 
> 
> when i go for energy plot my graph looked like this
> 
> 
> 
> so according to that potential energy value i can say that my em is 
> succeeded..
> 
> am i correct sir..
> 
> whether my plot is correct..
> 
> my curve going near zero and slight downwards..
> 

Please read the description here:

http://www.gromacs.org/Documentation/Errors#Stepsize_too_small.2c_or_no_change_in_energy._Converged_to_machine_precision.2c_but_not_to_the_requested_precision

You obviously aren't getting that error message, but it's easier to post that 
paragraph rather than re-type it ;)

-Justin

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================