[gmx-users] Problem with PME

Daniela S. Mueller D.S.Mueller at rug.nl
Thu Feb 23 04:10:35 CET 2006

hi s., 

as you are using the integrator steep, i assume you are running energy
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, 

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 -

School of Molecular and Microbial Sciences (SMMS)
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University of Queensland
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Phone: +61-7-33653732

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- MD group, RuG -

Molecular Dynamics
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University of Groningen
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9747 AG Groningen
The Netherlands

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