On 10/16/17 5:19 AM, Khadija Amine wrote:
Dear Gromacs users,
I'm simulation a double chain protein-ligand complex using Amber force
field. I have written parameters and generated the topology.
The energy minimization of the complex gives me the following error:
*Energy minimization has stopped, but the forces have not converged to the*
*requested precision Fmax < 1000 (which may not be possible for your
system).*
*It stopped because the algorithm tried to make a new step whose size was
too*
*small, or there was no change in the energy since last step. Either way,
we*
*regard the minimization as converged to within the available machine*
*precision, given your starting configuration and EM parameters*
*Double precision normally gives you higher accuracy, but this is often not*
*needed for preparing to run molecular dynamics.*
*You might need to increase your constraint accuracy, or turn*
*off constraints altogether (set constraints = none in mdp file)*
Could you please tell me what is the issue and provide some suggestions
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
-Justin
--
==
Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
==
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