[gmx-users] Problem with PME

[David van der Spoel]

Srikrishna Sureshkumar wrote:
> Dear All
>  
> I am new user to gromacs and i was trying to use the coloumbtype PME.
> When ever I use this type with the integrator Steep the simulation runs 
> for ever. No output is generated it appears like the system is being put 
> in the leep mode.
Are you running this on SGI?

I'm not sure what it could be, the mdp file is fine.

>  
> I am ataching my MDP file. I would like to know if there is any 
> correction I could do so that i can do my simulation properly. At the 
> same time if I use coloubtype cut-off instaed of PME the simulation goes 
> on properly and the only problem is that it does not converge in a 
> single run.
>  
> Thanks and Regards
>  
> S. Srikrishna
>  
> 
>  
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++