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Total energy in Charmm
#37786 12/17/19 10:06 AM
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Hello Charmm Users,

I'm wondering whether TOTEner = TOTK+ENER. In my NPT simulation, TOTEner is much larger than the sum of TOTK and ENER (e.g. TOTEner = 89451.18822 TOTK=55.42589 ENER=-664.90002 ) and increases dramatically in simulation. I just need to know all the terms that Charmm calculates TOTENEr so that I can better understand the results.

Re: Total energy in Charmm
Allen_123 #37787 12/17/19 03:54 PM
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It would be helpful to see the complete list of energy terms, hopefully attached as a .txt file.


Rick Venable
computational chemist

Re: Total energy in Charmm
rmv #37788 12/18/19 02:14 AM
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Thank you for you reply. I attached the energy terms in txt file.

Attached Files
energy.txt (160.22 KB, 115 downloads)
Re: Total energy in Charmm
Allen_123 #37789 12/19/19 02:38 AM
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The EHFCor term is also anomalous, and the temperature oscillations seem a bit larger than I'd expect.

There may be something else in the earlier output; we can only guess at what's been done before the dynamics command, although message the message "BLOCK 1 # OF DEGREES OF FREEDOM = 226" suggests the the BLOCK facility is being used. The BLOCK command is very powerful, and consequently very dangerous and likely to cause unexpected results if not set up properly.

I don't use BLOCK, so I may not be able to give much advice on that.


Rick Venable
computational chemist


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