晓英 wrote:
Dear developers,
I'm doing implicit solvent in gromacs 4.5.2 with amber03 force
field but it appears some problem. I have done energy minimization .Then
mdrun in NVT,but there is always LINCS error .When I make
impolicit_solvent=no,it can run successfully. I have send a email to
gmx-users but there is not a good solution. Is there a problem in the
parameter settings? Can you give me some advice of my mdp file ? mdp
file is in the attachment. Thank you very much!
I am CC'ing this message back to gmx-users where it belongs. Your question is
not related to development and thus does not belong on gmx-developers.
Are you running in parallel? If so, what you're seeing is probably related to a
bug report I just filed:
http://redmine.gromacs.org/issues/777
-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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