[gmx-users] Problem with PME

Srikrishna Sureshkumar srikrishna.sureshkumar at gmail.com
Wed Feb 22 08:10:47 CET 2006

 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
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