CHARMM Development Project Forums User Discussion & Questions Energy terms, Constraints, Restraints, and Solvation Total energy in Charmm

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.

It would be helpful to see the complete list of energy terms, hopefully attached as a .txt file.

Thank you for you reply. I attached the energy terms in txt file.

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.