[gmx-users] Problem with PME

[Daniela S. Mueller]

hi s., 

as you are using the integrator steep, i assume you are running energy
minimisations?
in that case i suspect that the type of coulomb-interaction model is not
critical, so you can set it to cut-off. 
what i have found is that energy minimisation doesn't work with
coulomb-type = (generalised) reaction-field, so it might be the same
case with pme. 

@david van der spoel: is this a bug? 

best regards and good luck, 
daniela

 
On Wed, 2006-02-22 at 12:40 +0530, 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. 
>  
> 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

> 
-- 

Daniela S. Mueller

biologist (Diplom, German degree)
______________________________________________________________________

- Molecular Dynamics Group, UQ -

Address:
School of Molecular and Microbial Sciences (SMMS)
Chemistry Building (#68)
University of Queensland
Qld 4072, Brisbane
Australia

Phone: +61-7-33653732

Website: http://ilc00f.facbacs.uq.edu.au/SMMS/a_mark/Front.htm

**********************************************************************

- MD group, RuG -

Address:
Molecular Dynamics
Dept. of Biophysical Chemistry
University of Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands

Website: http://www.rug.nl/gbb/md
______________________________________________________________________