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On 18.03.14 14:35, roya moghaddasi
wrote:
Dear Axel,
Thank you for your
reply,
how can I solve this
problem?
That depends on the system you simulate, which I don't know.
May I use integrate
10000000 instead of integrate 100000 in my warm_up loop?
Both are not reasonable. If you don't have a really strange system,
you would do something like 100x100 steps, with forcecap increasing
from 10 by steps of 10 or so.
Do you have any other
suggestions?
I think I recently said already on this mailing list that the only
thing that you can do is to monitor the different energy
contributions and check which one gets excessive. Then you can start
thinking about what to do to slowly ramp up this interaction. There
is no general recipe, you will need to figure out what works for
your system.
Axel
--
JP Dr. Axel Arnold
ICP, Universität Stuttgart
Allmandring 3
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609
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