Configuration file

From: Rita Cassia (Rita.Cassia_at_gmx.de)
Date: Tue Mar 06 2007 - 07:54:51 CST

Dear All,

after creating an ethanol box, I had done simulations from 0K to 150K (2 ps), then another one, heating until 300K (NVT) for 60 ps. But I'm facing problems when I want to make a simulation (NPT) to equilibrate the density. The simulation stops , with the message

"Periodic cell has become too small for original patch grid; Possible solutions are to restart from a recent checkpoint,
increase margin, or disable useFlexibleCell for liquid simulation."

I would appreciate if someone can give me some tips.

Thanks in advance

Rita Leite

AG Photobiophysik
Inst fuer Physik - HU Berlin

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