[gmx-users] RE: Energy Minimization/ NpT settling problem

emmanuelle E.A.Y.Masy at student.tudelft.nl
Fri Dec 21 20:57:48 CET 2012

Thanks for your reply.

1.My cutoffs are OK. Indeed, changing them leads to the same problem.
2.My original box is 20nm in length. I generate it using genconf to avoid
any lack of memory that genbox could provide for a system of such a size.
Then I use editconf to reach the required density of 1000g/l.
2b.Atom 13090 is a H atom of an MEA molecule (HO-CH2-CH2-NH2). More
specifically, it is the hydrogen directly bonded to the oxygen.

Surprisingly, when I simulate a similar system for which I only substitute
the monoethanolamine molecules by ethanolamine molecules, everything works
perfectly fine.

Could you help me on this?

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