minor typo and rewording

This commit is contained in:
Shern Tee
2023-01-17 11:04:34 +10:00
committed by GitHub
parent 0a5f97c327
commit f8cbc777ce

View File

@ -314,10 +314,10 @@ explanation of why this sign choice makes sense.
The *econserve* keyword is the sum of the potential and kinetic energy
of the system as well as the energy that has been transferred by
thermostatting or barostatting to their coupling reservoirs. I.e. it
is *pe* + *ke* + *econserve*\ . Ideally, for a simulation in the NVE,
thermostatting or barostatting to their coupling reservoirs -- that is,
*econserve* = *pe* + *ke* + *ecouple*\ . Ideally, for a simulation in the NVT,
NPH, or NPT ensembles, the *econserve* quantity should remain constant
over time.
over time even though *etotal* changes.
The *fmax* and *fnorm* keywords are useful for monitoring the progress
of an :doc:`energy minimization <minimize>`. The *fmax* keyword