Re: [AMBER] Error: "System must be very inhomogeneous"

From: Gustaf Olsson <gustaf.olsson.lnu.se>
Date: Sun, 30 Jun 2019 06:43:34 +0000

Hello Lucas


Without more information regarding what you are simulating and what steps you've already taken it is pretty hard to give concrete advice.


I would guess that either the starting coordinates for the system was very inhomogeneous, an unfortunate distribution of molecules or just a lot of empty space. Was the pressure equilibration OK?


Another guess would be that system itself is might be instable or that parameters for one or more components are bad leading to "unnatural" behavior which cannot be handled correctly by sander/pmemd.


I would start by checking the output of energy minimization and pressure equilibration first, if these are OK then take a look at the simulation using some visualizing software (VMD/Chimera) and see what the system looks like. Is there a lot of empty space, can you see something "behaving strangely".


Best regards

// Gustaf

________________________________
Från: Lucas Bandeira <bandeiralucas97.gmail.com>
Skickat: den 29 juni 2019 18:59:13
Till: AMBER Mailing List
Ämne: [AMBER] Error: "System must be very inhomogeneous"

Dear AMBER Community,

I performed a NVT phase production simulation and the following message
appeared to me:

***** Processor 6
***** System must be very inhomogeneous.
***** Readjusting recip sizes.
 In this slab, Atoms found: 928 Allocated: 926

Is that message a problem in my simulation? How can I fix it?

Sincerely yours,

Lucas Bandeira
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Received on Sun Jun 30 2019 - 00:00:02 PDT
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