[gmx-developers] implicit solvent

Justin A. Lemkul jalemkul at vt.edu
Thu Jul 14 06:07:04 CEST 2011

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:




Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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