pragna lakshmi wrote:
Hi,
I am trying to run protein-ligand complex simulation. At the final
MD run step it is showing the following error. Can anybody tell me the
solution for this error?
http://www.gromacs.org/Documentation/Errors#LINCS.2fSETTLE.2fSHAKE_warnings
There are hundreds of threads in the archive with the same issue and several
possible solutions. Please consult the link above (and referenced pages), as
well as other posts.
If you need further help diagnosing the problem, please post a complete .mdp
file, as well as a description of prior minimization and equilibration.
-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
========================================
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